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PUBCHEM-ZINC03756682

 MMsINC code: MMs03071338
Type: Neutral
Formula: C13H10ClNO2
SMILES:   Clc1c2nc(cc(c2ccc1)C(O)=O)C1CC1
InChI:   InChI=1/C13H10ClNO2/c14-10-3-1-2-8-9(13(16)17)6-11(7-4-5-7)15-12(8)10/h1-3,6-7H,4-5H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.681 g/mol  logS: -3.292  SlogP: 3.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369129  Sterimol/B1: 2.89902  Sterimol/B2: 3.10485  Sterimol/B3: 5.41466
  Sterimol/B4: 6.25762  Sterimol/L: 12.3481 
 
 Surface and Volume Properties
  Accessible surface: 441.924  Positive charged surface: 221.654  Negative charged surface: 214.735  Volume: 221.375
  Hydrophobic surface: 298.251  Hydrophilic surface: 143.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs03071339
PUBCHEM-ZINC03756682