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NCID-ZINC01713788

 MMsINC code: MMs02340210
Type: Neutral
Formula: C13H10O3
SMILES:   O1CC(=O)\C(=C\C=C\c2ccccc2)\C1=O
InChI:   InChI=1/C13H10O3/c14-12-9-16-13(15)11(12)8-4-7-10-5-2-1-3-6-10/h1-8H,9H2/b7-4+,11-8-

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Potential Energy
Epot(MMFF94)=52.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.22 g/mol  logS: -3.89493  SlogP: 1.7521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00493076  Sterimol/B1: 2.3781  Sterimol/B2: 2.37901  Sterimol/B3: 3.3299
  Sterimol/B4: 4.57064  Sterimol/L: 14.1248 
 
 Surface and Volume Properties
  Accessible surface: 433.582  Positive charged surface: 224.605  Negative charged surface: 208.977  Volume: 205.375
  Hydrophobic surface: 326.195  Hydrophilic surface: 107.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.