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NCID-ZINC05063451

 MMsINC code: MMs02435143
Type: Neutral
Formula: C11H20O5
SMILES:   O1C(OC2C(OC(OC2)(C)C)C1CO)(C)C
InChI:   InChI=1/C11H20O5/c1-10(2)13-6-8-9(16-10)7(5-12)14-11(3,4)15-8/h7-9,12H,5-6H2,1-4H3/t7-,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.276 g/mol  logS: -1.677  SlogP: 0.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278585  Sterimol/B1: 2.5451  Sterimol/B2: 4.57722  Sterimol/B3: 4.80511
  Sterimol/B4: 5.60334  Sterimol/L: 10.9025 
 
 Surface and Volume Properties
  Accessible surface: 437.738  Positive charged surface: 327.377  Negative charged surface: 110.361  Volume: 221
  Hydrophobic surface: 293.529  Hydrophilic surface: 144.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.