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OTAVA-ZINC00952534

 MMsINC code: MMs02557830
Type: Neutral
Formula: C25H19ClN2O5
SMILES:   Clc1ccc(NC(=O)COC(=O)c2cc3c(cc2)C(=O)N(c2ccc(cc2C)C)C3=O)cc1
InChI:   InChI=1/C25H19ClN2O5/c1-14-3-10-21(15(2)11-14)28-23(30)19-9-4-16(12-20(19)24(28)31)25(32)33-13-22(29)27-18-7-5-17(26)6-8-18/h3-12H,13H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.889 g/mol  logS: -7.50543  SlogP: 4.55294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025526  Sterimol/B1: 3.50077  Sterimol/B2: 4.34709  Sterimol/B3: 4.36562
  Sterimol/B4: 4.91683  Sterimol/L: 25.0686 
 
 Surface and Volume Properties
  Accessible surface: 756.858  Positive charged surface: 380.956  Negative charged surface: 375.902  Volume: 412.25
  Hydrophobic surface: 607.045  Hydrophilic surface: 149.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.