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CHEMBRIDGE-ZINC00145387

 MMsINC code: MMs00591589
Type: Neutral
Formula: C13H18ClNO
SMILES:   Clc1cc(cc(C)c1NC(=O)C(C)(C)C)C
InChI:   InChI=1/C13H18ClNO/c1-8-6-9(2)11(10(14)7-8)15-12(16)13(3,4)5/h6-7H,1-5H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.746 g/mol  logS: -3.56832  SlogP: 3.94144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875422  Sterimol/B1: 3.30292  Sterimol/B2: 3.51054  Sterimol/B3: 4.40665
  Sterimol/B4: 4.97166  Sterimol/L: 13.2223 
 
 Surface and Volume Properties
  Accessible surface: 455.674  Positive charged surface: 260.548  Negative charged surface: 195.125  Volume: 242.125
  Hydrophobic surface: 380.158  Hydrophilic surface: 75.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.