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PUBCHEM-ZINC01002448

 MMsINC code: MMs02754141
Type: Neutral
Formula: C15H15ClN2O2
SMILES:   Clc1ccccc1OC(C(=O)NCc1ncccc1)C
InChI:   InChI=1/C15H15ClN2O2/c1-11(20-14-8-3-2-7-13(14)16)15(19)18-10-12-6-4-5-9-17-12/h2-9,11H,10H2,1H3,(H,18,19)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.75 g/mol  logS: -3.33201  SlogP: 3.0851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644022  Sterimol/B1: 2.01285  Sterimol/B2: 4.30415  Sterimol/B3: 4.72923
  Sterimol/B4: 5.39726  Sterimol/L: 16.5328 
 
 Surface and Volume Properties
  Accessible surface: 538.843  Positive charged surface: 304.037  Negative charged surface: 234.807  Volume: 269.5
  Hydrophobic surface: 457.565  Hydrophilic surface: 81.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.