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PUBCHEM-ZINC03757864

 MMsINC code: MMs03072406
Type: Neutral
Formula: C17H12ClNO2
SMILES:   Clc1cc(c2nc(cc(c2c1)C(O)=O)-c1ccccc1)C
InChI:   InChI=1/C17H12ClNO2/c1-10-7-12(18)8-13-14(17(20)21)9-15(19-16(10)13)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.741 g/mol  logS: -5.23276  SlogP: 4.56182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00504511  Sterimol/B1: 2.09958  Sterimol/B2: 2.15742  Sterimol/B3: 2.51198
  Sterimol/B4: 9.58096  Sterimol/L: 15.4122 
 
 Surface and Volume Properties
  Accessible surface: 502.41  Positive charged surface: 232.426  Negative charged surface: 259.082  Volume: 270
  Hydrophobic surface: 397.016  Hydrophilic surface: 105.394
 
 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


MMs03072407
PUBCHEM-ZINC03757864