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PUBCHEM-ZINC05766986

 MMsINC code: MMs03379921
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)C1C(CCC=C1C)(C)C
InChI:   InChI=1/C10H16O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3,(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=39.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.27072  SlogP: 2.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313086  Sterimol/B1: 2.95977  Sterimol/B2: 3.65407  Sterimol/B3: 4.75226
  Sterimol/B4: 5.12219  Sterimol/L: 9.55975 
 
 Surface and Volume Properties
  Accessible surface: 353.706  Positive charged surface: 240.702  Negative charged surface: 113.004  Volume: 177.375
  Hydrophobic surface: 243.134  Hydrophilic surface: 110.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03379922
PUBCHEM-ZINC05766986