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NCID-ZINC01630314

 MMsINC code: MMs02275575
Type: Neutral
Formula: C21H20N2O6
SMILES:   O(C)c1ccc(cc1)C(C(=O)c1ccc(OC)cc1)CC1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C21H20N2O6/c1-28-14-7-3-12(4-8-14)16(11-17-19(25)22-21(27)23-20(17)26)18(24)13-5-9-15(29-2)10-6-13/h3-10,16-17H,11H2,1-2H3,(H2,22,23,25,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -4.38998  SlogP: 2.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108878  Sterimol/B1: 2.94528  Sterimol/B2: 4.25877  Sterimol/B3: 4.29153
  Sterimol/B4: 9.64916  Sterimol/L: 18.0499 
 
 Surface and Volume Properties
  Accessible surface: 630.822  Positive charged surface: 408.142  Negative charged surface: 222.68  Volume: 358.875
  Hydrophobic surface: 417.876  Hydrophilic surface: 212.946
 
 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.