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CHEMBRIDGE-ZINC00064004

MMsINC code: MMs00585432

Type: Neutral
Formula: C15H18ClNO
SMILES:   Clc1ccc(cc1)\C=C/C(=O)NC1CCCCC1
InChI:   InChI=1/C15H18ClNO/c16-13-9-6-12(7-10-13)8-11-15(18)17-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,17,18)/b11-8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.768 g/mol  logS: -4.24226  SlogP: 3.8021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108571  Sterimol/B1: 2.51083  Sterimol/B2: 4.82913  Sterimol/B3: 4.95909
  Sterimol/B4: 5.40317  Sterimol/L: 13.6268 
 
 Surface and Volume Properties
  Accessible surface: 502.584  Positive charged surface: 306.487  Negative charged surface: 196.097  Volume: 258.875
  Hydrophobic surface: 478.269  Hydrophilic surface: 24.315
 
 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.