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ACROSORGANICS-ZINC04100751

 MMsINC code: MMs00016634
Type: Neutral
Formula: C15H11NO
SMILES:   O=Cc1c2cc(ccc2nc2c1cccc2)C
InChI:   InChI=1/C15H11NO/c1-10-6-7-15-12(8-10)13(9-17)11-4-2-3-5-14(11)16-15/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.259 g/mol  logS: -4.30013  SlogP: 3.50892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00601615  Sterimol/B1: 2.1048  Sterimol/B2: 2.51281  Sterimol/B3: 4.29562
  Sterimol/B4: 5.09508  Sterimol/L: 13.2589 
 
 Surface and Volume Properties
  Accessible surface: 423.686  Positive charged surface: 233.648  Negative charged surface: 179.135  Volume: 220.125
  Hydrophobic surface: 345.258  Hydrophilic surface: 78.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.