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NCID-ZINC05543176

 MMsINC code: MMs02472915
Type: Neutral
Formula: C32H42O8
SMILES:   OC=1C(C(=O)C(C)C)(CC=C(C)C)C(=O)C(Cc2c(O)c(C(=O)C(C)C)c(O)c(
CC=C(C)C)c2O)C(=O)C=1C
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/h10,12,17-18,22,35-37,39H,11,13-14H2,1-9H3/t22-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.68 g/mol  logS: -5.67284  SlogP: 5.86104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153469  Sterimol/B1: 3.14718  Sterimol/B2: 4.54354  Sterimol/B3: 7.65714
  Sterimol/B4: 8.36616  Sterimol/L: 18.143 
 
 Surface and Volume Properties
  Accessible surface: 826.424  Positive charged surface: 541.225  Negative charged surface: 285.199  Volume: 544.125
  Hydrophobic surface: 591.228  Hydrophilic surface: 235.196
 
 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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Ions/Tautomers related molecules


MMs02472916
NCID-ZINC05543176