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PUBCHEM-ZINC00900932

 MMsINC code: MMs02742239
Type: Neutral
Formula: C21H17NO5
SMILES:   O1c2c(OC1)cc1c(c3N(C)C(=O)c4c(-c3cc1)ccc(OC)c4OC)c2
InChI:   InChI=1/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.369 g/mol  logS: -5.9635  SlogP: 3.8427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250112  Sterimol/B1: 2.20829  Sterimol/B2: 2.6933  Sterimol/B3: 3.56606
  Sterimol/B4: 7.55132  Sterimol/L: 17.958 
 
 Surface and Volume Properties
  Accessible surface: 568.404  Positive charged surface: 410.76  Negative charged surface: 139.891  Volume: 328.125
  Hydrophobic surface: 476.699  Hydrophilic surface: 91.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.