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PUBCHEM-ZINC06547840

 MMsINC code: MMs03791014
Type: Neutral
Formula: C24H32N2O8
SMILES:   O(C(=O)c1[nH]c(Cc2[nH]c(C(OCC)=O)c(C)c2CC(OC)=O)c(CCC(OC)=O)
c1C)CC
InChI:   InChI=1/C24H32N2O8/c1-7-33-23(29)21-13(3)15(9-10-19(27)31-5)17(25-21)12-18-16(11-20(28)32-6)14(4)22(26-18)24(30)34-8-2/h25-26H,7-12H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.526 g/mol  logS: -3.19307  SlogP: 2.72485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106591  Sterimol/B1: 2.9777  Sterimol/B2: 5.27103  Sterimol/B3: 5.49719
  Sterimol/B4: 8.74502  Sterimol/L: 18.7958 
 
 Surface and Volume Properties
  Accessible surface: 765.701  Positive charged surface: 559.697  Negative charged surface: 206.004  Volume: 458.125
  Hydrophobic surface: 555.567  Hydrophilic surface: 210.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.