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NCID-ZINC05955267

 MMsINC code: MMs02513044
Type: Neutral
Formula: C15H12O4
SMILES:   o1cccc1\C=C/C(=O)\C=C(/O)\C=C/c1occc1
InChI:   InChI=1/C15H12O4/c16-12(5-7-14-3-1-9-18-14)11-13(17)6-8-15-4-2-10-19-15/h1-11,16H/b7-5-,8-6-,12-11-

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Potential Energy
Epot(MMFF94)=78.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.257 g/mol  logS: -4.15237  SlogP: 3.6102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384464  Sterimol/B1: 2.17309  Sterimol/B2: 2.50118  Sterimol/B3: 3.50424
  Sterimol/B4: 6.76427  Sterimol/L: 13.6788 
 
 Surface and Volume Properties
  Accessible surface: 490.353  Positive charged surface: 257.813  Negative charged surface: 232.54  Volume: 242.5
  Hydrophobic surface: 455.821  Hydrophilic surface: 34.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.