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PUBCHEM-ZINC05819246

 MMsINC code: MMs03398369
Type: Neutral
Formula: C5H12O2
SMILES:   OCC(CC)CO
InChI:   InChI=1/C5H12O2/c1-2-5(3-6)4-7/h5-7H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.10422  SlogP: -0.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169174  Sterimol/B1: 2.43325  Sterimol/B2: 2.77599  Sterimol/B3: 3.04186
  Sterimol/B4: 5.00824  Sterimol/L: 8.59305 
 
 Surface and Volume Properties
  Accessible surface: 289.509  Positive charged surface: 239.218  Negative charged surface: 50.2907  Volume: 114.5
  Hydrophobic surface: 181.344  Hydrophilic surface: 108.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.