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NCID-ZINC01633869

 MMsINC code: MMs02277981
Type: Neutral
Formula: C10H20O
SMILES:   OC\C=C(/CCCCCC)\C
InChI:   InChI=1/C10H20O/c1-3-4-5-6-7-10(2)8-9-11/h8,11H,3-7,9H2,1-2H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -3.12113  SlogP: 2.8954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710607  Sterimol/B1: 2.69019  Sterimol/B2: 3.33789  Sterimol/B3: 3.91206
  Sterimol/B4: 4.52864  Sterimol/L: 14.1704 
 
 Surface and Volume Properties
  Accessible surface: 422.4  Positive charged surface: 322.612  Negative charged surface: 99.7885  Volume: 189
  Hydrophobic surface: 322.023  Hydrophilic surface: 100.377
 
 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.