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PUBCHEM-ZINC04829592

 MMsINC code: MMs03176601
Type: Neutral
Formula: C14H12ClNO2
SMILES:   Clc1cc(Nc2ccc(cc2)C)c(cc1)C(O)=O
InChI:   InChI=1/C14H12ClNO2/c1-9-2-5-11(6-3-9)16-13-8-10(15)4-7-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.708 g/mol  logS: -4.18281  SlogP: 4.09022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162717  Sterimol/B1: 2.59126  Sterimol/B2: 5.02905  Sterimol/B3: 5.06595
  Sterimol/B4: 5.0753  Sterimol/L: 13.1616 
 
 Surface and Volume Properties
  Accessible surface: 469.942  Positive charged surface: 243.362  Negative charged surface: 226.58  Volume: 240
  Hydrophobic surface: 374.155  Hydrophilic surface: 95.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03176602
PUBCHEM-ZINC04829592