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NCID-ZINC01681271

 MMsINC code: MMs02315223
Type: Neutral
Formula: C10H16O4
SMILES:   O(C(=O)CCC)C1CC1C(OCC)=O
InChI:   InChI=1/C10H16O4/c1-3-5-9(11)14-8-6-7(8)10(12)13-4-2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=18.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.56553  SlogP: 1.2813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425765  Sterimol/B1: 2.51274  Sterimol/B2: 2.71676  Sterimol/B3: 3.40425
  Sterimol/B4: 5.00779  Sterimol/L: 16.4771 
 
 Surface and Volume Properties
  Accessible surface: 459.947  Positive charged surface: 323.068  Negative charged surface: 136.878  Volume: 203.375
  Hydrophobic surface: 316.934  Hydrophilic surface: 143.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.