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ENAMINE-ZINC06886448

 MMsINC code: MMs01711194
Type: Neutral
Formula: C18H24ClNO3
SMILES:   Clc1ccc(cc1)CC(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C18H24ClNO3/c1-12-4-3-5-16(13(12)2)20-17(21)11-23-18(22)10-14-6-8-15(19)9-7-14/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21)/t12-,13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.847 g/mol  logS: -4.92307  SlogP: 3.36657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410474  Sterimol/B1: 2.38819  Sterimol/B2: 3.12228  Sterimol/B3: 3.9078
  Sterimol/B4: 5.83919  Sterimol/L: 20.39 
 
 Surface and Volume Properties
  Accessible surface: 618.568  Positive charged surface: 381.112  Negative charged surface: 237.456  Volume: 325.375
  Hydrophobic surface: 505.733  Hydrophilic surface: 112.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.