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PUBCHEM-ZINC06036683

 MMsINC code: MMs03506579
Type: Neutral
Formula: C9H20O4
SMILES:   O(C(COCCCO)C)CCCO
InChI:   InChI=1/C9H20O4/c1-9(13-7-3-5-11)8-12-6-2-4-10/h9-11H,2-8H2,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.255 g/mol  logS: -0.20149  SlogP: 0.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612736  Sterimol/B1: 2.13254  Sterimol/B2: 2.43233  Sterimol/B3: 4.40845
  Sterimol/B4: 6.16503  Sterimol/L: 15.7042 
 
 Surface and Volume Properties
  Accessible surface: 467.704  Positive charged surface: 389.127  Negative charged surface: 78.5777  Volume: 204.875
  Hydrophobic surface: 335.878  Hydrophilic surface: 131.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.