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KEYORGANICS-ZINC04085164

 MMsINC code: MMs02121475
Type: Ionized
Formula: C15H9ClNO2-
SMILES:   Clc1ccc(cc1)-c1cn2c(C=CC=C2)c1C(=O)[O-]
InChI:   InChI=1/C15H10ClNO2/c16-11-6-4-10(5-7-11)12-9-17-8-2-1-3-13(17)14(12)15(18)19/h1-9H,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.695 g/mol  logS: -4.16634  SlogP: 2.6695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616113  Sterimol/B1: 3.09902  Sterimol/B2: 3.19437  Sterimol/B3: 4.44167
  Sterimol/B4: 4.63427  Sterimol/L: 15.0751 
 
 Surface and Volume Properties
  Accessible surface: 465.643  Positive charged surface: 188.537  Negative charged surface: 277.106  Volume: 243.375
  Hydrophobic surface: 376.132  Hydrophilic surface: 89.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02121474
KEYORGANICS-ZINC04085164