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PUBCHEM-ZINC03875279

 MMsINC code: MMs03082904
Type: Ionized
Formula: C35H57O5-
SMILES:   O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)(C)C)(C)C)C)c(C)c(OC(=O)CCC(=O
)[O-])c(C)c2C
InChI:   InChI=1/C35H58O5/c1-24(2)14-11-18-33(6,7)19-12-20-34(8,9)21-13-22-35(10)23-17-28-27(5)31(25(3)26(4)32(28)40-35)39-30(38)16-15-29(36)37/h24H,11-23H2,1-10H3,(H,36,37)/p-1/t35-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.836 g/mol  logS: -11.7683  SlogP: 8.35033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261066  Sterimol/B1: 2.87809  Sterimol/B2: 3.95072  Sterimol/B3: 4.56835
  Sterimol/B4: 7.54181  Sterimol/L: 31.4526 
 
 Surface and Volume Properties
  Accessible surface: 1015.96  Positive charged surface: 713.045  Negative charged surface: 302.918  Volume: 617.25
  Hydrophobic surface: 782.862  Hydrophilic surface: 233.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03082903
PUBCHEM-ZINC03875279