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NCID-ZINC05707281

 MMsINC code: MMs02488125
Type: Neutral
Formula: C8H14O4
SMILES:   O1CC1C(C(O)(C(OC)=O)C)C
InChI:   InChI=1/C8H14O4/c1-5(6-4-12-6)8(2,10)7(9)11-3/h5-6,10H,4H2,1-3H3/t5-,6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=48.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.8184  SlogP: -0.0547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153457  Sterimol/B1: 3.15511  Sterimol/B2: 3.23955  Sterimol/B3: 3.31397
  Sterimol/B4: 5.28094  Sterimol/L: 10.6325 
 
 Surface and Volume Properties
  Accessible surface: 369.102  Positive charged surface: 248.792  Negative charged surface: 120.309  Volume: 168.875
  Hydrophobic surface: 260.633  Hydrophilic surface: 108.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.