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NCID-ZINC01613603

 MMsINC code: MMs02263701
Type: Neutral
Formula: C11H16O5
SMILES:   O=C1CC(CCC1)C(C(OC)=O)C(OC)=O
InChI:   InChI=1/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=34.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.244 g/mol  logS: -1.20071  SlogP: 0.7079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751522  Sterimol/B1: 2.32856  Sterimol/B2: 2.87246  Sterimol/B3: 3.0837
  Sterimol/B4: 7.67643  Sterimol/L: 12.0679 
 
 Surface and Volume Properties
  Accessible surface: 440.979  Positive charged surface: 338.6  Negative charged surface: 102.379  Volume: 213.5
  Hydrophobic surface: 345.167  Hydrophilic surface: 95.812
 
 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.