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MICROSOURCE-ZINC03978517

 MMsINC code: MMs02189187
Type: Neutral
Formula: C21H30O14
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)
C)C(=O)C
InChI:   InChI=1/C21H30O14/c1-10(22)29-8-17(31-12(3)24)19(33-14(5)26)21(35-16(7)28)20(34-15(6)27)18(32-13(4)25)9-30-11(2)23/h17-21H,8-9H2,1-7H3/t17-,18+,19-,20+,21-

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Potential Energy
Epot(MMFF94)=97.7965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.457 g/mol  logS: -2.49925  SlogP: -0.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269007  Sterimol/B1: 4.25467  Sterimol/B2: 5.67312  Sterimol/B3: 5.94689
  Sterimol/B4: 7.8819  Sterimol/L: 17.0052 
 
 Surface and Volume Properties
  Accessible surface: 757.663  Positive charged surface: 451.124  Negative charged surface: 306.54  Volume: 441.875
  Hydrophobic surface: 575.265  Hydrophilic surface: 182.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.