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SIAL-ZINC04533359

 MMsINC code: MMs03918667
Type: Neutral
Formula: C7H14O2
SMILES:   OC(C(C)=C)CCCO
InChI:   InChI=1/C7H14O2/c1-6(2)7(9)4-3-5-8/h7-9H,1,3-5H2,2H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=13.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.10218  SlogP: 0.6959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129914  Sterimol/B1: 2.17114  Sterimol/B2: 2.59293  Sterimol/B3: 4.0081
  Sterimol/B4: 4.91444  Sterimol/L: 11.4364 
 
 Surface and Volume Properties
  Accessible surface: 344.34  Positive charged surface: 239.369  Negative charged surface: 104.971  Volume: 145.25
  Hydrophobic surface: 216.141  Hydrophilic surface: 128.199
 
 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: no related molecules available.