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PUBCHEM-ZINC02545303

 MMsINC code: MMs02898569
Type: Neutral
Formula: C9H20O4
SMILES:   O(CCCOCCCO)CCCO
InChI:   InChI=1/C9H20O4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h10-11H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.255 g/mol  logS: -0.07605  SlogP: 0.1745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202595  Sterimol/B1: 2.11241  Sterimol/B2: 2.37544  Sterimol/B3: 2.37588
  Sterimol/B4: 3.18877  Sterimol/L: 18.8154 
 
 Surface and Volume Properties
  Accessible surface: 479.572  Positive charged surface: 406.897  Negative charged surface: 72.6755  Volume: 205
  Hydrophobic surface: 359.92  Hydrophilic surface: 119.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.