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PUBCHEM-ZINC02187805

 MMsINC code: MMs02883445
Type: Neutral
Formula: C32H20N2O8
SMILES:   O1C(=Nc2c(cc(cc2)-c2cc3c(N=C(OC3=O)c3cc(OC(=O)C)ccc3)cc2)C1=
O)c1cc(OC(=O)C)ccc1
InChI:   InChI=1/C32H20N2O8/c1-17(35)39-23-7-3-5-21(13-23)29-33-27-11-9-19(15-25(27)31(37)41-29)20-10-12-28-26(16-20)32(38)42-30(34-28)22-6-4-8-24(14-22)40-18(2)36/h3-16H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.518 g/mol  logS: -10.7789  SlogP: 5.7016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00570562  Sterimol/B1: 3.10557  Sterimol/B2: 3.21805  Sterimol/B3: 3.29578
  Sterimol/B4: 7.14125  Sterimol/L: 28.4137 
 
 Surface and Volume Properties
  Accessible surface: 870.569  Positive charged surface: 446.805  Negative charged surface: 413.501  Volume: 495.5
  Hydrophobic surface: 647.135  Hydrophilic surface: 223.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.