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NCID-ZINC05844585

 MMsINC code: MMs02506364
Type: Neutral
Formula: C30H38N2O9
SMILES:   o1c(ccc1-c1[nH]c(C(OCC)=O)c(CCC)c1C(OCC)=O)-c1[nH]c(C(OCC)=O
)c(CCC)c1C(OCC)=O
InChI:   InChI=1/C30H38N2O9/c1-7-13-17-21(27(33)37-9-3)25(31-23(17)29(35)39-11-5)19-15-16-20(41-19)26-22(28(34)38-10-4)18(14-8-2)24(32-26)30(36)40-12-6/h15-16,31-32H,7-14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.639 g/mol  logS: -8.12135  SlogP: 5.88154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20049  Sterimol/B1: 2.80716  Sterimol/B2: 5.71702  Sterimol/B3: 7.72234
  Sterimol/B4: 10.0017  Sterimol/L: 20.7374 
 
 Surface and Volume Properties
  Accessible surface: 978.169  Positive charged surface: 685.87  Negative charged surface: 292.3  Volume: 547.25
  Hydrophobic surface: 700.109  Hydrophilic surface: 278.06
 
 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: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.