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AURORAFEINCHEMIE-ZINC04352862

 MMsINC code: MMs00469561
Type: Neutral
Formula: C35H33NO9
SMILES:   O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(O)=O)C(OC(CNCc1ccccc1)C
OCc1ccccc1)=O
InChI:   InChI=1/C35H33NO9/c37-32(38)30(44-33(39)27-17-9-3-10-18-27)31(45-34(40)28-19-11-4-12-20-28)35(41)43-29(22-36-21-25-13-5-1-6-14-25)24-42-23-26-15-7-2-8-16-26/h1-20,29-31,36H,21-24H2,(H,37,38)/t29-,30-,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 611.647 g/mol  logS: -7.79207  SlogP: 4.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213096  Sterimol/B1: 2.097  Sterimol/B2: 3.84783  Sterimol/B3: 7.39483
  Sterimol/B4: 13.9054  Sterimol/L: 19.1228 
 
 Surface and Volume Properties
  Accessible surface: 962.622  Positive charged surface: 560.195  Negative charged surface: 402.427  Volume: 577.25
  Hydrophobic surface: 820.561  Hydrophilic surface: 142.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.