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PUBCHEM-ZINC05820323

 MMsINC code: MMs03399324
Type: Neutral
Formula: C9H20O
SMILES:   O(CCCCCC)CCC
InChI:   InChI=1/C9H20O/c1-3-5-6-7-9-10-8-4-2/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.42406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.258 g/mol  logS: -2.3368  SlogP: 2.9933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315718  Sterimol/B1: 2.37505  Sterimol/B2: 2.37586  Sterimol/B3: 2.4785
  Sterimol/B4: 2.97524  Sterimol/L: 15.8139 
 
 Surface and Volume Properties
  Accessible surface: 419.318  Positive charged surface: 342.101  Negative charged surface: 77.2166  Volume: 181.25
  Hydrophobic surface: 367.388  Hydrophilic surface: 51.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.