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NCID-ZINC04897178

 MMsINC code: MMs02414210
Type: Neutral
Formula: C33H29N2O8+
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1[n+]
1cc(ccc1)C(=O)NC
InChI:   InChI=1/C33H28N2O8/c1-34-29(36)25-18-11-19-35(20-25)30-28(43-33(39)24-16-9-4-10-17-24)27(42-32(38)23-14-7-3-8-15-23)26(41-30)21-40-31(37)22-12-5-2-6-13-22/h2-20,26-28,30H,21H2,1H3/p+1/t26-,27+,28+,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 581.601 g/mol  logS: -6.84291  SlogP: 3.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528043  Sterimol/B1: 2.49394  Sterimol/B2: 3.34271  Sterimol/B3: 4.30123
  Sterimol/B4: 13.9515  Sterimol/L: 19.0835 
 
 Surface and Volume Properties
  Accessible surface: 904.749  Positive charged surface: 535.258  Negative charged surface: 369.492  Volume: 539.75
  Hydrophobic surface: 752.699  Hydrophilic surface: 152.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.