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PUBCHEM-ZINC04355698

 MMsINC code: MMs03116231
Type: Neutral
Formula: C32H31N3O8
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCC(=O)N\N=C\c1c2c(ccc1OC(=O)c1ccc(
OCC)cc1)cccc2
InChI:   InChI=1/C32H31N3O8/c1-5-42-23-13-10-21(11-14-23)32(38)43-26-15-12-20-8-6-7-9-24(20)25(26)18-34-35-29(36)19-33-31(37)22-16-27(39-2)30(41-4)28(17-22)40-3/h6-18H,5,19H2,1-4H3,(H,33,37)(H,35,36)/b34-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.613 g/mol  logS: -8.23139  SlogP: 4.3636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228827  Sterimol/B1: 2.20418  Sterimol/B2: 3.28791  Sterimol/B3: 4.59743
  Sterimol/B4: 15.0159  Sterimol/L: 23.914 
 
 Surface and Volume Properties
  Accessible surface: 976.735  Positive charged surface: 663.911  Negative charged surface: 301.692  Volume: 546.5
  Hydrophobic surface: 785.532  Hydrophilic surface: 191.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.