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ACROSORGANICS-ZINC00391251

 MMsINC code: MMs00007292
Type: Neutral
Formula: C7H16O2
SMILES:   OCC(CCC)(CO)C
InChI:   InChI=1/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.82121  SlogP: 0.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267379  Sterimol/B1: 2.81627  Sterimol/B2: 3.65611  Sterimol/B3: 3.69743
  Sterimol/B4: 4.49782  Sterimol/L: 10.5735 
 
 Surface and Volume Properties
  Accessible surface: 335.155  Positive charged surface: 265.562  Negative charged surface: 69.5928  Volume: 149
  Hydrophobic surface: 207.353  Hydrophilic surface: 127.802
 
 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.