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ASINEX-ZINC00121346

MMsINC code: MMs00078347

Type: Neutral
Formula: C14H18ClNO
SMILES:   Clc1ccc(cc1)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C14H18ClNO/c1-10-7-11(2)9-16(8-10)14(17)12-3-5-13(15)6-4-12/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.757 g/mol  logS: -3.317  SlogP: 3.4581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154436  Sterimol/B1: 2.20721  Sterimol/B2: 2.82334  Sterimol/B3: 4.8187
  Sterimol/B4: 6.16526  Sterimol/L: 13.222 
 
 Surface and Volume Properties
  Accessible surface: 466.355  Positive charged surface: 270.867  Negative charged surface: 195.488  Volume: 246.5
  Hydrophobic surface: 398.68  Hydrophilic surface: 67.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.