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CHEMBRIDGE-ZINC04672334

 MMsINC code: MMs00775733
Type: Neutral
Formula: C13H18ClNO
SMILES:   Clc1ccc(cc1)CC(=O)NC(CC)CC
InChI:   InChI=1/C13H18ClNO/c1-3-12(4-2)15-13(16)9-10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.746 g/mol  logS: -3.38473  SlogP: 3.18727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872693  Sterimol/B1: 2.55691  Sterimol/B2: 2.80218  Sterimol/B3: 4.15484
  Sterimol/B4: 6.47096  Sterimol/L: 14.4446 
 
 Surface and Volume Properties
  Accessible surface: 479.559  Positive charged surface: 286.331  Negative charged surface: 193.228  Volume: 244.625
  Hydrophobic surface: 412.983  Hydrophilic surface: 66.576
 
 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.