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NCID-ZINC05582721

 MMsINC code: MMs02478243
Type: Ionized
Formula: C27H31ClN5O6+
SMILES:   ClCC1c2c3c([nH]c(c3)C(OC)=O)c(NCC[NH3+])cc2N(C1)C(=O)c1[nH]c
2c(cc(OC)c(OC)c2OC)c1
InChI:   InChI=1/C27H30ClN5O6/c1-36-20-8-13-7-17(31-22(13)25(38-3)24(20)37-2)26(34)33-12-14(11-28)21-15-9-18(27(35)39-4)32-23(15)16(10-19(21)33)30-6-5-29/h7-10,14,30-32H,5-6,11-12,29H2,1-4H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.027 g/mol  logS: -4.95453  SlogP: 3.0982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582584  Sterimol/B1: 2.54868  Sterimol/B2: 5.72017  Sterimol/B3: 7.32198
  Sterimol/B4: 8.04756  Sterimol/L: 22.3345 
 
 Surface and Volume Properties
  Accessible surface: 891.788  Positive charged surface: 659.932  Negative charged surface: 221.442  Volume: 506.875
  Hydrophobic surface: 603.608  Hydrophilic surface: 288.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02478242
NCID-ZINC05582721