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PUBCHEM-ZINC05222325

MMsINC code: MMs03225103

Type: Neutral
Formula: C35H54O5
SMILES:   O(C(=O)C)C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(OC
CC)=O)C)=CC3=O)C)C
InChI:   InChI=1/C35H54O5/c1-10-19-39-29(38)32(6)16-15-31(5)17-18-34(8)23(24(31)21-32)20-25(37)28-33(7)13-12-27(40-22(2)36)30(3,4)26(33)11-14-35(28,34)9/h20,24,26-28H,10-19,21H2,1-9H3/t24-,26-,27-,28-,31-,32+,33-,34+,35-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=364.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.812 g/mol  logS: -9.05691  SlogP: 7.852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0603858  Sterimol/B1: 2.5009  Sterimol/B2: 3.52287  Sterimol/B3: 4.50095
  Sterimol/B4: 8.36313  Sterimol/L: 24.169 
 
 Surface and Volume Properties
  Accessible surface: 818.373  Positive charged surface: 561.797  Negative charged surface: 256.576  Volume: 563.75
  Hydrophobic surface: 621.074  Hydrophilic surface: 197.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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: no related molecules available.