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PUBCHEM-ZINC02507933

 MMsINC code: MMs02890669
Type: Neutral
Formula: C6H12O
SMILES:   OCCCC(C)=C
InChI:   InChI=1/C6H12O/c1-6(2)4-3-5-7/h7H,1,3-5H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.93507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.92522  SlogP: 1.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119078  Sterimol/B1: 2.12422  Sterimol/B2: 2.59674  Sterimol/B3: 2.99372
  Sterimol/B4: 4.85295  Sterimol/L: 10.1967 
 
 Surface and Volume Properties
  Accessible surface: 307.642  Positive charged surface: 215.603  Negative charged surface: 92.0385  Volume: 121.125
  Hydrophobic surface: 217.04  Hydrophilic surface: 90.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.