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ASINEX-ZINC00245837

 MMsINC code: MMs00098470
Type: Neutral
Formula: C11H12O4
SMILES:   o1cccc1\C=C(\C(=O)C)/C(OCC)=O
InChI:   InChI=1/C11H12O4/c1-3-14-11(13)10(8(2)12)7-9-5-4-6-15-9/h4-7H,3H2,1-2H3/b10-7+

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Potential Energy
Epot(MMFF94)=46.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -2.69951  SlogP: 1.8151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323345  Sterimol/B1: 2.53766  Sterimol/B2: 2.75459  Sterimol/B3: 4.0692
  Sterimol/B4: 4.24497  Sterimol/L: 14.3873 
 
 Surface and Volume Properties
  Accessible surface: 416.273  Positive charged surface: 251.931  Negative charged surface: 164.341  Volume: 199.5
  Hydrophobic surface: 329.728  Hydrophilic surface: 86.545
 
 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.