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PUBCHEM-ZINC03745902

 MMsINC code: MMs03068087
Type: Neutral
Formula: C18H16ClNO3
SMILES:   Clc1cc(ccc1)-c1[nH]c2c(cc(OC)cc2C)c1CC(O)=O
InChI:   InChI=1/C18H16ClNO3/c1-10-6-13(23-2)8-14-15(9-16(21)22)18(20-17(10)14)11-4-3-5-12(19)7-11/h3-8,20H,9H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.783 g/mol  logS: -5.04597  SlogP: 4.43239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460495  Sterimol/B1: 2.10852  Sterimol/B2: 2.58156  Sterimol/B3: 3.65378
  Sterimol/B4: 8.65719  Sterimol/L: 15.863 
 
 Surface and Volume Properties
  Accessible surface: 553.635  Positive charged surface: 310.837  Negative charged surface: 239.055  Volume: 301.25
  Hydrophobic surface: 450.877  Hydrophilic surface: 102.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03068088
PUBCHEM-ZINC03745902