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NCID-ZINC01695858

 MMsINC code: MMs02326707
Type: Neutral
Formula: C9H16O5
SMILES:   O1CC2OC(OC2C(O)C1OC)(C)C
InChI:   InChI=1/C9H16O5/c1-9(2)13-5-4-12-8(11-3)6(10)7(5)14-9/h5-8,10H,4H2,1-3H3/t5-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -0.84735  SlogP: -0.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119039  Sterimol/B1: 2.1575  Sterimol/B2: 2.61177  Sterimol/B3: 4.1591
  Sterimol/B4: 5.48169  Sterimol/L: 12.1933 
 
 Surface and Volume Properties
  Accessible surface: 397.121  Positive charged surface: 322.199  Negative charged surface: 74.9218  Volume: 187.125
  Hydrophobic surface: 290.806  Hydrophilic surface: 106.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.