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IBS-ZINC05245146

 MMsINC code: MMs01933723
Type: Neutral
Formula: C20H13NO2
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/C(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H13NO2/c22-19(15-10-9-13-5-1-2-6-14(13)11-15)12-17-16-7-3-4-8-18(16)21-20(17)23/h1-12H,(H,21,23)/b17-12+

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Potential Energy
Epot(MMFF94)=109.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.329 g/mol  logS: -6.20191  SlogP: 4.0582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0107649  Sterimol/B1: 2.44876  Sterimol/B2: 2.68906  Sterimol/B3: 4.48661
  Sterimol/B4: 5.50567  Sterimol/L: 16.7976 
 
 Surface and Volume Properties
  Accessible surface: 528.668  Positive charged surface: 264.87  Negative charged surface: 251.32  Volume: 285.25
  Hydrophobic surface: 431.911  Hydrophilic surface: 96.757
 
 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.