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PUBCHEM-ZINC06069260

 MMsINC code: MMs03522166
Type: Neutral
Formula: C16H9NO3
SMILES:   o1nc2c3c(ccc2c1C)C(=O)c1c(cccc1)C3=O
InChI:   InChI=1/C16H9NO3/c1-8-9-6-7-12-13(14(9)17-20-8)16(19)11-5-3-2-4-10(11)15(12)18/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=88.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.252 g/mol  logS: -4.69142  SlogP: 2.91162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00438386  Sterimol/B1: 2.10081  Sterimol/B2: 2.51157  Sterimol/B3: 3.90034
  Sterimol/B4: 4.84939  Sterimol/L: 14.7164 
 
 Surface and Volume Properties
  Accessible surface: 452.125  Positive charged surface: 218.195  Negative charged surface: 228.119  Volume: 237.25
  Hydrophobic surface: 352.583  Hydrophilic surface: 99.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.