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PUBCHEM-ZINC05514153

 MMsINC code: MMs03293838
Type: Neutral
Formula: C9H20O3
SMILES:   O(CCCC)CCOCCOC
InChI:   InChI=1/C9H20O3/c1-3-4-5-11-8-9-12-7-6-10-2/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.256 g/mol  logS: -1.06266  SlogP: 1.4661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064121  Sterimol/B1: 2.79214  Sterimol/B2: 2.8631  Sterimol/B3: 3.83314
  Sterimol/B4: 5.82086  Sterimol/L: 14.8521 
 
 Surface and Volume Properties
  Accessible surface: 468.25  Positive charged surface: 416.537  Negative charged surface: 51.7132  Volume: 197.5
  Hydrophobic surface: 427.552  Hydrophilic surface: 40.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.