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NCID-ZINC05543176

 MMsINC code: MMs02472916
Type: Tautomer
Formula: C32H42O8
SMILES:   OC=1C(C(=O)C(C)C)(CC=C(C)C)C(=O)C(C)C(=O)C=1Cc1c(O)c(C(=O)C(
C)C)c(O)c(CC=C(C)C)c1O
InChI:   InChI=1/C32H42O8/c1-15(2)10-11-20-26(35)21(28(37)23(27(20)36)24(33)17(5)6)14-22-25(34)19(9)30(39)32(31(22)40,13-12-16(3)4)29(38)18(7)8/h10,12,17-19,35-37,40H,11,13-14H2,1-9H3/t19-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.68 g/mol  logS: -5.99269  SlogP: 5.86104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108247  Sterimol/B1: 2.49141  Sterimol/B2: 3.32347  Sterimol/B3: 5.16376
  Sterimol/B4: 10.1181  Sterimol/L: 19.4061 
 
 Surface and Volume Properties
  Accessible surface: 792.125  Positive charged surface: 525.682  Negative charged surface: 266.443  Volume: 541.75
  Hydrophobic surface: 561.094  Hydrophilic surface: 231.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02472915
NCID-ZINC05543176