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PUBCHEM-ZINC03755291

 MMsINC code: MMs03070826
Type: Neutral
Formula: C18H16ClNO2
SMILES:   Clc1cc(ccc1)-c1[nH]c2c(cc(cc2)CC)c1CC(O)=O
InChI:   InChI=1/C18H16ClNO2/c1-2-11-6-7-16-14(8-11)15(10-17(21)22)18(20-16)12-4-3-5-13(19)9-12/h3-9,20H,2,10H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.784 g/mol  logS: -5.82426  SlogP: 4.67774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756601  Sterimol/B1: 2.81545  Sterimol/B2: 4.89593  Sterimol/B3: 4.93093
  Sterimol/B4: 5.528  Sterimol/L: 15.755 
 
 Surface and Volume Properties
  Accessible surface: 554.156  Positive charged surface: 289.278  Negative charged surface: 261.45  Volume: 295.25
  Hydrophobic surface: 420.443  Hydrophilic surface: 133.713
 
 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


MMs03070827
PUBCHEM-ZINC03755291