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PUBCHEM-ZINC03704554

 MMsINC code: MMs03050639
Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1cc(-c2noc(N)c2)c(OCc2ccccc2)cc1C
InChI:   InChI=1/C17H15ClN2O2/c1-11-7-16(21-10-12-5-3-2-4-6-12)13(8-14(11)18)15-9-17(19)22-20-15/h2-9H,10,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -5.17159  SlogP: 4.73102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726654  Sterimol/B1: 2.0726  Sterimol/B2: 3.61452  Sterimol/B3: 3.62151
  Sterimol/B4: 11.0764  Sterimol/L: 15.1199 
 
 Surface and Volume Properties
  Accessible surface: 551.786  Positive charged surface: 299.13  Negative charged surface: 252.655  Volume: 290
  Hydrophobic surface: 445.481  Hydrophilic surface: 106.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.