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PUBCHEM-ZINC05751686

 MMsINC code: MMs03371004
Type: Neutral
Formula: C8H14O
SMILES:   OC(C)C1CCCC=C1
InChI:   InChI=1/C8H14O/c1-7(9)8-5-3-2-4-6-8/h3,5,7-9H,2,4,6H2,1H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.03871  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18052  Sterimol/B1: 2.62654  Sterimol/B2: 3.79248  Sterimol/B3: 3.82572
  Sterimol/B4: 4.00884  Sterimol/L: 9.94185 
 
 Surface and Volume Properties
  Accessible surface: 316.697  Positive charged surface: 233.17  Negative charged surface: 83.527  Volume: 143.625
  Hydrophobic surface: 236.533  Hydrophilic surface: 80.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.