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PUBCHEM-ZINC00032037

 MMsINC code: MMs02627756
Type: Tautomer
Formula: C18H19ClN2O2
SMILES:   Clc1ccccc1C(=O)N\N=C/c1cc(ccc1O)C(C)(C)C
InChI:   InChI=1/C18H19ClN2O2/c1-18(2,3)13-8-9-16(22)12(10-13)11-20-21-17(23)14-6-4-5-7-15(14)19/h4-11,22H,1-3H3,(H,21,23)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.815 g/mol  logS: -5.93007  SlogP: 4.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130871  Sterimol/B1: 2.43615  Sterimol/B2: 3.26239  Sterimol/B3: 4.12336
  Sterimol/B4: 8.51154  Sterimol/L: 13.7628 
 
 Surface and Volume Properties
  Accessible surface: 535.483  Positive charged surface: 300.711  Negative charged surface: 234.772  Volume: 312.75
  Hydrophobic surface: 381.222  Hydrophilic surface: 154.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02627755
PUBCHEM-ZINC00032037