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PUBCHEM-ZINC02016118

 MMsINC code: MMs02852237
Type: Neutral
Formula: C10H18O
SMILES:   OCCC\C=C\C=C\CCC
InChI:   InChI=1/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h4-7,11H,2-3,8-10H2,1H3/b5-4+,7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.99379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -3.08838  SlogP: 2.6714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447378  Sterimol/B1: 2.53231  Sterimol/B2: 2.88705  Sterimol/B3: 3.1906
  Sterimol/B4: 3.87619  Sterimol/L: 15.663 
 
 Surface and Volume Properties
  Accessible surface: 433.172  Positive charged surface: 318.777  Negative charged surface: 114.395  Volume: 188.375
  Hydrophobic surface: 334.805  Hydrophilic surface: 98.367
 
 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.