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PUBCHEM-ZINC05455868

 MMsINC code: MMs03274639
Type: Neutral
Formula: C11H18O2
SMILES:   O(C=O)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3/t8-,9+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=71.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -2.69807  SlogP: 2.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.484036  Sterimol/B1: 3.50743  Sterimol/B2: 4.07267  Sterimol/B3: 4.09144
  Sterimol/B4: 4.23256  Sterimol/L: 11.074 
 
 Surface and Volume Properties
  Accessible surface: 375.839  Positive charged surface: 257.04  Negative charged surface: 118.799  Volume: 193.75
  Hydrophobic surface: 256.508  Hydrophilic surface: 119.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.