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PUBCHEM-ZINC05102308

 MMsINC code: MMs03200403
Type: Neutral
Formula: C21H20N2O7
SMILES:   O(CCOc1ccc(OC)cc1)c1ccc(cc1OC)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C21H20N2O7/c1-27-14-4-6-15(7-5-14)29-9-10-30-17-8-3-13(12-18(17)28-2)11-16-19(24)22-21(26)23-20(16)25/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.398 g/mol  logS: -4.80696  SlogP: 1.911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288292  Sterimol/B1: 2.73757  Sterimol/B2: 3.93248  Sterimol/B3: 4.29742
  Sterimol/B4: 6.61547  Sterimol/L: 22.1999 
 
 Surface and Volume Properties
  Accessible surface: 690.043  Positive charged surface: 475.234  Negative charged surface: 214.809  Volume: 366.25
  Hydrophobic surface: 481.29  Hydrophilic surface: 208.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.