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NCID-ZINC05496527

 MMsINC code: MMs02467900
Type: Neutral
Formula: C10H10O4
SMILES:   O1C2(C=C(OC)C(=O)C=C2)CCC1=O
InChI:   InChI=1/C10H10O4/c1-13-8-6-10(4-2-7(8)11)5-3-9(12)14-10/h2,4,6H,3,5H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.80948  SlogP: 0.7314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144904  Sterimol/B1: 2.54577  Sterimol/B2: 3.15917  Sterimol/B3: 3.21682
  Sterimol/B4: 6.66023  Sterimol/L: 10.5957 
 
 Surface and Volume Properties
  Accessible surface: 377.889  Positive charged surface: 232.86  Negative charged surface: 145.029  Volume: 174.875
  Hydrophobic surface: 242.064  Hydrophilic surface: 135.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.