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CHEMBRIDGE-ZINC00176719

 MMsINC code: MMs00593130
Type: Neutral
Formula: C16H13ClN2O
SMILES:   Clc1ccc(cc1)-c1nn(cc1CO)-c1ccccc1
InChI:   InChI=1/C16H13ClN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-10,20H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.746 g/mol  logS: -4.43928  SlogP: 3.9514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205643  Sterimol/B1: 2.62455  Sterimol/B2: 2.79722  Sterimol/B3: 3.67788
  Sterimol/B4: 6.82101  Sterimol/L: 16.3878 
 
 Surface and Volume Properties
  Accessible surface: 513.844  Positive charged surface: 241.005  Negative charged surface: 272.839  Volume: 266.375
  Hydrophobic surface: 430.237  Hydrophilic surface: 83.607
 
 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.