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PUBCHEM-ZINC05759367

 MMsINC code: MMs03373308
Type: Neutral
Formula: C7H16O2
SMILES:   O(CC(C)C)CCCO
InChI:   InChI=1/C7H16O2/c1-7(2)6-9-5-3-4-8/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.46316  SlogP: 1.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577028  Sterimol/B1: 2.46933  Sterimol/B2: 2.86892  Sterimol/B3: 2.90507
  Sterimol/B4: 4.32172  Sterimol/L: 13.0051 
 
 Surface and Volume Properties
  Accessible surface: 367.185  Positive charged surface: 297.21  Negative charged surface: 69.9744  Volume: 152.5
  Hydrophobic surface: 269.773  Hydrophilic surface: 97.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.