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PUBCHEM-ZINC02386044

 MMsINC code: MMs02886502
Type: Neutral
Formula: C7H16O2
SMILES:   OC(CCCCC)CO
InChI:   InChI=1/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -1.2601  SlogP: 0.9199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068752  Sterimol/B1: 2.57677  Sterimol/B2: 2.66051  Sterimol/B3: 3.0089
  Sterimol/B4: 3.68401  Sterimol/L: 13.1527 
 
 Surface and Volume Properties
  Accessible surface: 360.348  Positive charged surface: 284.425  Negative charged surface: 75.9231  Volume: 148.25
  Hydrophobic surface: 243.995  Hydrophilic surface: 116.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.