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NCID-ZINC04897184

 MMsINC code: MMs02414216
Type: Neutral
Formula: C34H30NO9+
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1[n+]
1cc(ccc1C)C(OC)=O
InChI:   InChI=1/C34H30NO9/c1-22-18-19-26(31(36)40-2)20-35(22)30-29(44-34(39)25-16-10-5-11-17-25)28(43-33(38)24-14-8-4-9-15-24)27(42-30)21-41-32(37)23-12-6-3-7-13-23/h3-20,27-30H,21H2,1-2H3/q+1/t27-,28+,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.612 g/mol  logS: -7.3919  SlogP: 4.37022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193541  Sterimol/B1: 1.969  Sterimol/B2: 4.97771  Sterimol/B3: 9.60061
  Sterimol/B4: 10.8047  Sterimol/L: 19.7192 
 
 Surface and Volume Properties
  Accessible surface: 927.327  Positive charged surface: 530.203  Negative charged surface: 397.123  Volume: 552.5
  Hydrophobic surface: 799.881  Hydrophilic surface: 127.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.