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NCID-ZINC05883624

 MMsINC code: MMs02509522
Type: Neutral
Formula: C26H38O10
SMILES:   O1CC=C(C(OC(=O)C)CC2C3(C(CCC2(O)CO)C(COC(=O)C)(C)C(OC(=O)C)C
C3)C)C1=O
InChI:   InChI=1/C26H38O10/c1-15(28)34-14-25(5)20-6-10-26(32,13-27)21(24(20,4)9-7-22(25)36-17(3)30)12-19(35-16(2)29)18-8-11-33-23(18)31/h8,19-22,27,32H,6-7,9-14H2,1-5H3/t19-,20+,21+,22-,24+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.58 g/mol  logS: -3.83331  SlogP: 1.8422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237039  Sterimol/B1: 2.48356  Sterimol/B2: 2.76382  Sterimol/B3: 6.54545
  Sterimol/B4: 11.1053  Sterimol/L: 14.8382 
 
 Surface and Volume Properties
  Accessible surface: 742.548  Positive charged surface: 483.204  Negative charged surface: 259.343  Volume: 473.125
  Hydrophobic surface: 482.679  Hydrophilic surface: 259.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.