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APOLLO-ZINC04277011

 MMsINC code: MMs00057483
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-/m1/s1

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Potential Energy
Epot(MMFF94)=73.1281 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: 0.633146  Sterimol/B1: 1.98212  Sterimol/B2: 2.79689  Sterimol/B3: 4.19292
  Sterimol/B4: 5.77309  Sterimol/L: 8.94102 
 
 Surface and Volume Properties
  Accessible surface: 327.765  Positive charged surface: 221.872  Negative charged surface: 105.893  Volume: 164.25
  Hydrophobic surface: 240.446  Hydrophilic surface: 87.319
 
 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.