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PUBCHEM-ZINC05359286

 MMsINC code: MMs03248035
Type: Neutral
Formula: C9H20O2
SMILES:   O(C(C(C)C)C(C)C)CCO
InChI:   InChI=1/C9H20O2/c1-7(2)9(8(3)4)11-6-5-10/h7-10H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.257 g/mol  logS: -0.99214  SlogP: 1.6759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209986  Sterimol/B1: 2.47456  Sterimol/B2: 2.54347  Sterimol/B3: 4.13161
  Sterimol/B4: 7.09072  Sterimol/L: 10.6268 
 
 Surface and Volume Properties
  Accessible surface: 384.501  Positive charged surface: 296.504  Negative charged surface: 87.9971  Volume: 185.125
  Hydrophobic surface: 264.086  Hydrophilic surface: 120.415
 
 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.