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ALFAAESAR-ZINC02569878

 MMsINC code: MMs00023923
Type: Neutral
Formula: C7H16O2
SMILES:   OCC(CCCC)CO
InChI:   InChI=1/C7H16O2/c1-2-3-4-7(5-8)6-9/h7-9H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -1.13466  SlogP: 0.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836997  Sterimol/B1: 2.71919  Sterimol/B2: 3.04381  Sterimol/B3: 3.76737
  Sterimol/B4: 3.82515  Sterimol/L: 11.8534 
 
 Surface and Volume Properties
  Accessible surface: 354.139  Positive charged surface: 292.998  Negative charged surface: 61.1417  Volume: 150
  Hydrophobic surface: 238.507  Hydrophilic surface: 115.632
 
 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.