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NCID-ZINC05893097

 MMsINC code: MMs02511047
Type: Neutral
Formula: C15H20O8
SMILES:   O1C2CC3(C(O)(C4(COC(=O)C24O)C)C(O)CC3C)C(O)C1=O
InChI:   InChI=1/C15H20O8/c1-6-3-7(16)15(21)12(2)5-22-11(19)14(12,20)8-4-13(6,15)9(17)10(18)23-8/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7+,8+,9+,12+,13-,14+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.317 g/mol  logS: -1.5416  SlogP: -1.9112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.48988  Sterimol/B1: 2.15825  Sterimol/B2: 4.58551  Sterimol/B3: 5.06958
  Sterimol/B4: 5.63214  Sterimol/L: 11.3529 
 
 Surface and Volume Properties
  Accessible surface: 439.39  Positive charged surface: 285.158  Negative charged surface: 154.232  Volume: 268
  Hydrophobic surface: 188.341  Hydrophilic surface: 251.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.