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CHEMBRIDGE-ZINC00029992

 MMsINC code: MMs00583533
Type: Neutral
Formula: C15H15ClN2O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2occc2)ccc1
InChI:   InChI=1/C15H15ClN2O2/c16-12-3-1-4-13(11-12)17-6-8-18(9-7-17)15(19)14-5-2-10-20-14/h1-5,10-11H,6-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.542 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: 0.0473198  Sterimol/B1: 2.79386  Sterimol/B2: 3.73039  Sterimol/B3: 4.09212
  Sterimol/B4: 5.90706  Sterimol/L: 15.3478 
 
 Surface and Volume Properties
  Accessible surface: 510.489  Positive charged surface: 278.035  Negative charged surface: 232.454  Volume: 265.25
  Hydrophobic surface: 460.838  Hydrophilic surface: 49.651
 
 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.