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NCID-ZINC04522777

 MMsINC code: MMs02389432
Type: Neutral
Formula: C15H11NO3
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(N)cc1C
InChI:   InChI=1/C15H11NO3/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,17H,16H2,1H3

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Potential Energy
Epot(MMFF94)=81.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -3.4044  SlogP: 2.05822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00872019  Sterimol/B1: 2.08161  Sterimol/B2: 2.50697  Sterimol/B3: 3.41861
  Sterimol/B4: 5.91956  Sterimol/L: 13.4871 
 
 Surface and Volume Properties
  Accessible surface: 442.115  Positive charged surface: 268.057  Negative charged surface: 174.058  Volume: 229.25
  Hydrophobic surface: 297.823  Hydrophilic surface: 144.292
 
 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.