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AURORAFEINCHEMIE-ZINC04000313

 MMsINC code: MMs00460561
Type: Neutral
Formula: C21H22N2O6
SMILES:   O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C21H22N2O6/c1-23-14(20(24)22-16(21(25)26)12-8-6-5-7-9-12)10-13-11-15(27-2)18(28-3)19(29-4)17(13)23/h5-11,16H,1-4H3,(H,22,24)(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -3.78272  SlogP: 3.2145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634041  Sterimol/B1: 2.20742  Sterimol/B2: 3.58962  Sterimol/B3: 4.70994
  Sterimol/B4: 9.06671  Sterimol/L: 18.258 
 
 Surface and Volume Properties
  Accessible surface: 663.733  Positive charged surface: 470.671  Negative charged surface: 188.026  Volume: 371.625
  Hydrophobic surface: 536.415  Hydrophilic surface: 127.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00460562
AURORAFEINCHEMIE-ZINC04000313