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PUBCHEM-ZINC06032098

 MMsINC code: MMs03504775
Type: Neutral
Formula: C10H18O2
SMILES:   OC1(CCC(C=C1)C(O)(C)C)C
InChI:   InChI=1/C10H18O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h4,6,8,11-12H,5,7H2,1-3H3/t8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=50.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -0.98177  SlogP: 1.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236953  Sterimol/B1: 2.2107  Sterimol/B2: 3.11011  Sterimol/B3: 4.17304
  Sterimol/B4: 4.78371  Sterimol/L: 10.4975 
 
 Surface and Volume Properties
  Accessible surface: 364.03  Positive charged surface: 251.41  Negative charged surface: 112.62  Volume: 182.375
  Hydrophobic surface: 215.05  Hydrophilic surface: 148.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.