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PUBCHEM-ZINC05782109

 MMsINC code: MMs03383776
Type: Neutral
Formula: C19H13NO
SMILES:   O=Cc1c2cc(ccc2nc2c1ccc1c2cccc1)C
InChI:   InChI=1/C19H13NO/c1-12-6-9-18-16(10-12)17(11-21)15-8-7-13-4-2-3-5-14(13)19(15)20-18/h2-11H,1H3

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Potential Energy
Epot(MMFF94)=100.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.319 g/mol  logS: -6.17801  SlogP: 4.66212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00371517  Sterimol/B1: 2.10343  Sterimol/B2: 2.5126  Sterimol/B3: 4.26073
  Sterimol/B4: 5.46699  Sterimol/L: 15.1273 
 
 Surface and Volume Properties
  Accessible surface: 490.235  Positive charged surface: 260.195  Negative charged surface: 208.517  Volume: 266.375
  Hydrophobic surface: 418.39  Hydrophilic surface: 71.845
 
 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.