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PUBCHEM-ZINC03756681

 MMsINC code: MMs03071336
Type: Neutral
Formula: C12H10ClNO2
SMILES:   Clc1c2nc(cc(c2ccc1)C(O)=O)CC
InChI:   InChI=1/C12H10ClNO2/c1-2-7-6-9(12(15)16)8-4-3-5-10(13)11(8)14-7/h3-6H,2H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.67 g/mol  logS: -3.19227  SlogP: 3.14877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391362  Sterimol/B1: 2.46395  Sterimol/B2: 3.55648  Sterimol/B3: 5.03017
  Sterimol/B4: 6.73466  Sterimol/L: 11.9856 
 
 Surface and Volume Properties
  Accessible surface: 421.33  Positive charged surface: 219.869  Negative charged surface: 196.047  Volume: 209.125
  Hydrophobic surface: 300.786  Hydrophilic surface: 120.544
 
 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


MMs03071337
PUBCHEM-ZINC03756681