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PUBCHEM-ZINC03163904

 MMsINC code: MMs03003893
Type: Neutral
Formula: C11H18O2
SMILES:   OC(=O)C(CCCC(C)=C)(C=C)C
InChI:   InChI=1/C11H18O2/c1-5-11(4,10(12)13)8-6-7-9(2)3/h5H,1-2,6-8H2,3-4H3,(H,12,13)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=47.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -2.7202  SlogP: 3.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169438  Sterimol/B1: 2.49462  Sterimol/B2: 3.81216  Sterimol/B3: 4.40831
  Sterimol/B4: 4.57003  Sterimol/L: 11.745 
 
 Surface and Volume Properties
  Accessible surface: 418.385  Positive charged surface: 257.125  Negative charged surface: 161.259  Volume: 203.375
  Hydrophobic surface: 248.134  Hydrophilic surface: 170.251
 
 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


MMs03003894
PUBCHEM-ZINC03163904