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PUBCHEM-ZINC06484418

 MMsINC code: MMs03760618
Type: Neutral
Formula: C21H20N2O6
SMILES:   O(C)c1ccc(cc1)C(CC(=O)c1ccc(OC)cc1)C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C21H20N2O6/c1-28-14-7-3-12(4-8-14)16(18-19(25)22-21(27)23-20(18)26)11-17(24)13-5-9-15(29-2)10-6-13/h3-10,16,18H,11H2,1-2H3,(H2,22,23,25,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -4.07013  SlogP: 2.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110494  Sterimol/B1: 2.36815  Sterimol/B2: 2.49217  Sterimol/B3: 5.10143
  Sterimol/B4: 11.502  Sterimol/L: 16.1924 
 
 Surface and Volume Properties
  Accessible surface: 630.392  Positive charged surface: 422.283  Negative charged surface: 208.109  Volume: 356.625
  Hydrophobic surface: 426.074  Hydrophilic surface: 204.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.