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NCID-ZINC04896412

 MMsINC code: MMs02413488
Type: Neutral
Formula: C34H31N2O9+
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1[n+]
1cc(ccc1N)C(OCC)=O
InChI:   InChI=1/C34H30N2O9/c1-2-41-32(38)25-18-19-27(35)36(20-25)30-29(45-34(40)24-16-10-5-11-17-24)28(44-33(39)23-14-8-4-9-15-23)26(43-30)21-42-31(37)22-12-6-3-7-13-22/h3-20,26,28-30,35H,2,21H2,1H3/p+1/t26-,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 611.627 g/mol  logS: -7.43786  SlogP: 4.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298991  Sterimol/B1: 2.41469  Sterimol/B2: 2.55113  Sterimol/B3: 9.7193
  Sterimol/B4: 12.635  Sterimol/L: 18.4934 
 
 Surface and Volume Properties
  Accessible surface: 927.384  Positive charged surface: 562.513  Negative charged surface: 364.871  Volume: 564.5
  Hydrophobic surface: 732.044  Hydrophilic surface: 195.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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.