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NCID-ZINC05766144

 MMsINC code: MMs02496738
Type: Neutral
Formula: C11H14O6
SMILES:   O1C(C2C(CC1=O)C(=COC2O)C(OC)=O)C
InChI:   InChI=1/C11H14O6/c1-5-9-6(3-8(12)17-5)7(10(13)15-2)4-16-11(9)14/h4-6,9,11,14H,3H2,1-2H3/t5-,6-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=55.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.227 g/mol  logS: -0.72771  SlogP: -0.0403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17289  Sterimol/B1: 2.79469  Sterimol/B2: 3.43675  Sterimol/B3: 4.06361
  Sterimol/B4: 5.65527  Sterimol/L: 11.4734 
 
 Surface and Volume Properties
  Accessible surface: 408.545  Positive charged surface: 272.296  Negative charged surface: 136.25  Volume: 208.5
  Hydrophobic surface: 242.804  Hydrophilic surface: 165.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.