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SIAL-ZINC04533109

 MMsINC code: MMs03918558
Type: Neutral
Formula: C7H14O
SMILES:   OCCCC\C=C/C
InChI:   InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h2-3,8H,4-7H2,1H3/b3-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.44044  SlogP: 1.7251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081229  Sterimol/B1: 1.969  Sterimol/B2: 2.69394  Sterimol/B3: 3.40749
  Sterimol/B4: 4.63088  Sterimol/L: 11.7725 
 
 Surface and Volume Properties
  Accessible surface: 336.641  Positive charged surface: 249.57  Negative charged surface: 87.0714  Volume: 139.75
  Hydrophobic surface: 251.065  Hydrophilic surface: 85.576
 
 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.