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PUBCHEM-ZINC02021963

 MMsINC code: MMs02856999
Type: Ionized
Formula: C15H10ClN2O2-
SMILES:   Clc1cc(ccc1-n1nc2c(cccc2)c1)CC(=O)[O-]
InChI:   InChI=1/C15H11ClN2O2/c16-12-7-10(8-15(19)20)5-6-14(12)18-9-11-3-1-2-4-13(11)17-18/h1-7,9H,8H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.71 g/mol  logS: -4.41108  SlogP: 1.97127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019621  Sterimol/B1: 2.71412  Sterimol/B2: 3.28738  Sterimol/B3: 3.34257
  Sterimol/B4: 5.61754  Sterimol/L: 15.1871 
 
 Surface and Volume Properties
  Accessible surface: 497.864  Positive charged surface: 204.475  Negative charged surface: 286.901  Volume: 253.625
  Hydrophobic surface: 376.688  Hydrophilic surface: 121.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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: 1
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Parent related molecule:


MMs02856998
PUBCHEM-ZINC02021963