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PUBCHEM-ZINC05211586

 MMsINC code: MMs03224362
Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)C1(CCCC=C1)C
InChI:   InChI=1/C8H12O2/c1-8(7(9)10)5-3-2-4-6-8/h3,5H,2,4,6H2,1H3,(H,9,10)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -1.11165  SlogP: 1.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319498  Sterimol/B1: 2.05833  Sterimol/B2: 2.71053  Sterimol/B3: 4.7739
  Sterimol/B4: 4.95989  Sterimol/L: 9.64879 
 
 Surface and Volume Properties
  Accessible surface: 317.691  Positive charged surface: 213.839  Negative charged surface: 103.852  Volume: 144.875
  Hydrophobic surface: 194.148  Hydrophilic surface: 123.543
 
 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


MMs03224363
PUBCHEM-ZINC05211586