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PUBCHEM-ZINC02004865

 MMsINC code: MMs02845464
Type: Neutral
Formula: C9H18O4
SMILES:   O1CCCC1COCCOCCO
InChI:   InChI=1/C9H18O4/c10-3-5-11-6-7-12-8-9-2-1-4-13-9/h9-10H,1-8H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.239 g/mol  logS: -0.3683  SlogP: 0.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607354  Sterimol/B1: 2.95548  Sterimol/B2: 3.22581  Sterimol/B3: 3.3556
  Sterimol/B4: 5.3004  Sterimol/L: 13.4632 
 
 Surface and Volume Properties
  Accessible surface: 449.942  Positive charged surface: 393.188  Negative charged surface: 56.7548  Volume: 193.75
  Hydrophobic surface: 377.695  Hydrophilic surface: 72.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.