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IBS-ZINC04992912

 MMsINC code: MMs01910496
Type: Neutral
Formula: C17H14N2O2
SMILES:   o1cccc1C1CC(=O)c2c(n(nc2)-c2ccccc2)C1
InChI:   InChI=1/C17H14N2O2/c20-16-10-12(17-7-4-8-21-17)9-15-14(16)11-18-19(15)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=69.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -3.51791  SlogP: 3.37797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792708  Sterimol/B1: 2.42117  Sterimol/B2: 2.98977  Sterimol/B3: 3.76964
  Sterimol/B4: 8.05932  Sterimol/L: 13.6013 
 
 Surface and Volume Properties
  Accessible surface: 506.864  Positive charged surface: 271.799  Negative charged surface: 235.065  Volume: 265.375
  Hydrophobic surface: 437.852  Hydrophilic surface: 69.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.