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IBS-ZINC00487846

 MMsINC code: MMs01737242
Type: Neutral
Formula: C13H9NO4
SMILES:   O1c2c(ccc(O)c2)C(=O)C(c2nocc2)=C1C
InChI:   InChI=1/C13H9NO4/c1-7-12(10-4-5-17-14-10)13(16)9-3-2-8(15)6-11(9)18-7/h2-6,15H,1H3

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Potential Energy
Epot(MMFF94)=70.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.218 g/mol  logS: -3.00276  SlogP: 2.3865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00850701  Sterimol/B1: 2.36315  Sterimol/B2: 2.38659  Sterimol/B3: 2.43431
  Sterimol/B4: 6.66133  Sterimol/L: 13.8555 
 
 Surface and Volume Properties
  Accessible surface: 421.717  Positive charged surface: 216.623  Negative charged surface: 205.094  Volume: 212
  Hydrophobic surface: 327.88  Hydrophilic surface: 93.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.