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APOLLO-ZINC01635154

 MMsINC code: MMs00049645
Type: Neutral
Formula: C10H16O
SMILES:   O=C1C2CC(C1)C(C)(C)C2C
InChI:   InChI=1/C10H16O/c1-6-8-4-7(5-9(8)11)10(6,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=68.8333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.39872  SlogP: 2.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.494455  Sterimol/B1: 2.70315  Sterimol/B2: 2.72453  Sterimol/B3: 4.01674
  Sterimol/B4: 5.58927  Sterimol/L: 8.59933 
 
 Surface and Volume Properties
  Accessible surface: 332.913  Positive charged surface: 218.867  Negative charged surface: 114.046  Volume: 167.125
  Hydrophobic surface: 239.194  Hydrophilic surface: 93.719
 
 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.