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NCID-ZINC04972927

MMsINC code: MMs02421696

Type: Neutral
Formula: C26H34O9
SMILES:   O1C=C(C=CC1=O)C1C2(CCC3C(CCC4(O)CC(O)CC(OC(=O)C)C34C=O)C2(O)
CC1O)C
InChI:   InChI=1/C26H34O9/c1-14(28)35-20-9-16(29)10-24(32)8-6-18-17(25(20,24)13-27)5-7-23(2)22(19(30)11-26(18,23)33)15-3-4-21(31)34-12-15/h3-4,12-13,16-20,22,29-30,32-33H,5-11H2,1-2H3/t16-,17-,18-,19-,20-,22-,23-,24+,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=208.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.549 g/mol  logS: -3.03314  SlogP: 0.9243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.258723  Sterimol/B1: 2.33793  Sterimol/B2: 2.5564  Sterimol/B3: 6.93999
  Sterimol/B4: 7.75836  Sterimol/L: 15.1165 
 
 Surface and Volume Properties
  Accessible surface: 645.46  Positive charged surface: 413.964  Negative charged surface: 231.497  Volume: 437.75
  Hydrophobic surface: 388.459  Hydrophilic surface: 257.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.