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NCID-ZINC05553620

 MMsINC code: MMs02474894
Type: Neutral
Formula: C29H44O6
SMILES:   O1C=C2C(C3(C(CC2OC(=O)C)C2(C(CC3O)C3(C(CC2)C(CCC3)(C)C)C)C)C
)C1OC(=O)C
InChI:   InChI=1/C29H44O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(32)29(22,7)24-18(19)15-33-25(24)35-17(2)31/h15,19-25,32H,8-14H2,1-7H3/t19-,20-,21+,22-,23+,24-,25-,27+,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.665 g/mol  logS: -8.05933  SlogP: 5.3773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365732  Sterimol/B1: 2.30967  Sterimol/B2: 3.46228  Sterimol/B3: 6.53305
  Sterimol/B4: 11.4967  Sterimol/L: 14.4168 
 
 Surface and Volume Properties
  Accessible surface: 676.192  Positive charged surface: 449.622  Negative charged surface: 226.57  Volume: 477.25
  Hydrophobic surface: 502  Hydrophilic surface: 174.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.