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NCID-ZINC01584685

 MMsINC code: MMs02241271
Type: Neutral
Formula: C12H10O4
SMILES:   o1cccc1\C=C\C(O)=C1C(=O)CCC1=O
InChI:   InChI=1/C12H10O4/c13-9(4-3-8-2-1-7-16-8)12-10(14)5-6-11(12)15/h1-4,7,13H,5-6H2/b4-3+

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Potential Energy
Epot(MMFF94)=31.6002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.3807  SlogP: 2.0369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0104488  Sterimol/B1: 2.37916  Sterimol/B2: 2.37997  Sterimol/B3: 3.62316
  Sterimol/B4: 4.44968  Sterimol/L: 14.0022 
 
 Surface and Volume Properties
  Accessible surface: 421.347  Positive charged surface: 223.002  Negative charged surface: 198.345  Volume: 199
  Hydrophobic surface: 308.605  Hydrophilic surface: 112.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.