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PUBCHEM-ZINC03755140

MMsINC code: MMs03070708

Type: Neutral
Formula: C18H16ClNO3
SMILES:   Clc1ccc2c([nH]c(-c3ccccc3OC)c2CC(O)=O)c1C
InChI:   InChI=1/C18H16ClNO3/c1-10-14(19)8-7-11-13(9-16(21)22)18(20-17(10)11)12-5-3-4-6-15(12)23-2/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)=82.3547 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: 0.141889  Sterimol/B1: 2.93359  Sterimol/B2: 3.01177  Sterimol/B3: 4.64422
  Sterimol/B4: 7.53595  Sterimol/L: 14.6946 
 
 Surface and Volume Properties
  Accessible surface: 530.549  Positive charged surface: 305.632  Negative charged surface: 221.175  Volume: 300.375
  Hydrophobic surface: 449.767  Hydrophilic surface: 80.782
 
 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: no related molecules available.