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ENAMINE-ZINC03306452

 MMsINC code: MMs01361398
Type: Neutral
Formula: C33H24N2O6
SMILES:   O(C)c1ccc(cc1C(OC(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)=O)CN1C(=
O)c2c(cccc2)C1=O
InChI:   InChI=1/C33H24N2O6/c1-40-28-16-15-20(19-35-31(37)23-12-5-6-13-24(23)32(35)38)17-25(28)33(39)41-30(21-9-3-2-4-10-21)29(36)26-18-34-27-14-8-7-11-22(26)27/h2-18,30,34H,19H2,1H3/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.563 g/mol  logS: -8.29179  SlogP: 6.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109487  Sterimol/B1: 2.19182  Sterimol/B2: 2.20489  Sterimol/B3: 7.99404
  Sterimol/B4: 11.9531  Sterimol/L: 18.2372 
 
 Surface and Volume Properties
  Accessible surface: 854.006  Positive charged surface: 494.588  Negative charged surface: 354.555  Volume: 506.875
  Hydrophobic surface: 693.074  Hydrophilic surface: 160.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.