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NCID-ZINC05341218

 MMsINC code: MMs02453554
Type: Neutral
Formula: C15H22O9
SMILES:   O1C2C(OC(OC2)(C)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C15H22O9/c1-7(16)20-12-11-10(6-19-15(4,5)24-11)23-14(22-9(3)18)13(12)21-8(2)17/h10-14H,6H2,1-5H3/t10-,11-,12+,13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.332 g/mol  logS: -2.15384  SlogP: 0.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190851  Sterimol/B1: 1.969  Sterimol/B2: 2.74473  Sterimol/B3: 5.27787
  Sterimol/B4: 10.5485  Sterimol/L: 14.1639 
 
 Surface and Volume Properties
  Accessible surface: 587.545  Positive charged surface: 379.493  Negative charged surface: 208.051  Volume: 306.375
  Hydrophobic surface: 435.191  Hydrophilic surface: 152.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.