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PUBCHEM-ZINC01849889

 MMsINC code: MMs02825381
Type: Neutral
Formula: C9H16O5
SMILES:   O1CC1COCC(O)COCC1OC1
InChI:   InChI=1/C9H16O5/c10-7(1-11-3-8-5-13-8)2-12-4-9-6-14-9/h7-10H,1-6H2/t7-,8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -0.25624  SlogP: -0.8219  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.031861  Sterimol/B1: 2.80866  Sterimol/B2: 3.09202  Sterimol/B3: 3.18547
  Sterimol/B4: 3.32883  Sterimol/L: 16.9787 
 
 Surface and Volume Properties
  Accessible surface: 463.664  Positive charged surface: 303.109  Negative charged surface: 160.555  Volume: 197.625
  Hydrophobic surface: 345.103  Hydrophilic surface: 118.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.