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CHEMDIV-ZINC03908566

 MMsINC code: MMs00920317
Type: Neutral
Formula: C16H11ClN2O3
SMILES:   Clc1cc(NC(=O)c2noc(c2)-c2ccccc2O)ccc1
InChI:   InChI=1/C16H11ClN2O3/c17-10-4-3-5-11(8-10)18-16(21)13-9-15(22-19-13)12-6-1-2-7-14(12)20/h1-9,20H,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.728 g/mol  logS: -4.92166  SlogP: 3.9529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452585  Sterimol/B1: 2.17143  Sterimol/B2: 3.10424  Sterimol/B3: 4.85631
  Sterimol/B4: 5.07652  Sterimol/L: 17.7625 
 
 Surface and Volume Properties
  Accessible surface: 547.899  Positive charged surface: 261.461  Negative charged surface: 286.439  Volume: 274
  Hydrophobic surface: 427.505  Hydrophilic surface: 120.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.