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PUBCHEM-ZINC05394995

 MMsINC code: MMs03257193
Type: Neutral
Formula: C15H15ClN2O2
SMILES:   Clc1ccccc1N1CCN(CC1)C(=O)c1occc1
InChI:   InChI=1/C15H15ClN2O2/c16-12-4-1-2-5-13(12)17-7-9-18(10-8-17)15(19)14-6-3-11-20-14/h1-6,11H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.75 g/mol  logS: -3.78147  SlogP: 2.8954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102511  Sterimol/B1: 2.46261  Sterimol/B2: 3.19824  Sterimol/B3: 5.43975
  Sterimol/B4: 6.11967  Sterimol/L: 15.3448 
 
 Surface and Volume Properties
  Accessible surface: 504.015  Positive charged surface: 281.021  Negative charged surface: 222.993  Volume: 267.375
  Hydrophobic surface: 458.412  Hydrophilic surface: 45.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.