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NCID-ZINC04896414

 MMsINC code: MMs02413490
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)=170.966 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: 0.389899  Sterimol/B1: 2.15015  Sterimol/B2: 6.09434  Sterimol/B3: 8.83756
  Sterimol/B4: 14.3016  Sterimol/L: 20.229 
 
 Surface and Volume Properties
  Accessible surface: 973.951  Positive charged surface: 577.502  Negative charged surface: 396.449  Volume: 564.5
  Hydrophobic surface: 782.586  Hydrophilic surface: 191.365
 
 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.