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PUBCHEM-ZINC03752521

 MMsINC code: MMs03070270
Type: Neutral
Formula: C17H14ClNO2
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(cc(cc2)C)c1CC(O)=O
InChI:   InChI=1/C17H14ClNO2/c1-10-2-7-15-13(8-10)14(9-16(20)21)17(19-15)11-3-5-12(18)6-4-11/h2-8,19H,9H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.757 g/mol  logS: -5.30904  SlogP: 4.42379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733323  Sterimol/B1: 3.18065  Sterimol/B2: 3.86746  Sterimol/B3: 5.08828
  Sterimol/B4: 5.23445  Sterimol/L: 16.1616 
 
 Surface and Volume Properties
  Accessible surface: 528.662  Positive charged surface: 264.842  Negative charged surface: 259.881  Volume: 277.25
  Hydrophobic surface: 418.562  Hydrophilic surface: 110.1
 
 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


MMs03070271
PUBCHEM-ZINC03752521