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NCID-ZINC04705951

MMsINC code: MMs02394601

Type: Ionized
Formula: C27H34Cl2N3O8+
SMILES:   ClCCN(CCCl)CNC(=O)C1C(=O)C2(O)C(CC3C(C2=O)=C(O)c2c(cccc2O)C3
(O)C)C([NH+](C)C)C1=O
InChI:   InChI=1/C27H33Cl2N3O8/c1-26(39)13-5-4-6-16(33)17(13)21(34)18-14(26)11-15-20(31(2)3)22(35)19(24(37)27(15,40)23(18)36)25(38)30-12-32(9-7-28)10-8-29/h4-6,14-15,19-20,33-34,39-40H,7-12H2,1-3H3,(H,30,38)/p+1/t14-,15-,19-,20-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 599.488 g/mol  logS: -3.49332  SlogP: -0.7354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833488  Sterimol/B1: 2.49202  Sterimol/B2: 3.91891  Sterimol/B3: 5.94229
  Sterimol/B4: 7.11707  Sterimol/L: 21.6274 
 
 Surface and Volume Properties
  Accessible surface: 782.883  Positive charged surface: 473.16  Negative charged surface: 309.723  Volume: 518.5
  Hydrophobic surface: 413.418  Hydrophilic surface: 369.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Parent related molecule:


MMs02394597
NCID-ZINC04705951