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PUBCHEM-ZINC03652195

 MMsINC code: MMs03034377
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)C1C(C)(C)C1CC(C)=C
InChI:   InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h7-8H,1,5H2,2-4H3,(H,11,12)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=31.2192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.44914  SlogP: 2.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221773  Sterimol/B1: 3.01266  Sterimol/B2: 3.71167  Sterimol/B3: 3.91865
  Sterimol/B4: 5.24113  Sterimol/L: 10.3411 
 
 Surface and Volume Properties
  Accessible surface: 390.321  Positive charged surface: 248.826  Negative charged surface: 141.495  Volume: 183.5
  Hydrophobic surface: 270.445  Hydrophilic surface: 119.876
 
 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


MMs03034378
PUBCHEM-ZINC03652195