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NCID-ZINC05614757

 MMsINC code: MMs02480514
Type: Neutral
Formula: C23H33Cl2N3O6
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC=O)C(=O)NC(CCC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C23H33Cl2N3O6/c1-3-33-21(30)10-9-19(23(32)34-4-2)27-22(31)20(26-16-29)15-17-5-7-18(8-6-17)28(13-11-24)14-12-25/h5-8,16,19-20H,3-4,9-15H2,1-2H3,(H,26,29)(H,27,31)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.438 g/mol  logS: -4.67375  SlogP: 2.01887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0650357  Sterimol/B1: 2.20332  Sterimol/B2: 4.47604  Sterimol/B3: 4.74199
  Sterimol/B4: 12.9525  Sterimol/L: 20.0769 
 
 Surface and Volume Properties
  Accessible surface: 870.456  Positive charged surface: 543.485  Negative charged surface: 326.97  Volume: 477.375
  Hydrophobic surface: 520.161  Hydrophilic surface: 350.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.