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ENAMINE-ZINC05262827

 MMsINC code: MMs01604174
Type: Neutral
Formula: C20H20N2O8
SMILES:   O1CCOc2cc([N+](=O)[O-])c(cc12)C(OC(C(=O)NCc1ccc(OC)cc1)C)=O
InChI:   InChI=1/C20H20N2O8/c1-12(19(23)21-11-13-3-5-14(27-2)6-4-13)30-20(24)15-9-17-18(29-8-7-28-17)10-16(15)22(25)26/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,21,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.386 g/mol  logS: -5.1245  SlogP: 2.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033189  Sterimol/B1: 2.33914  Sterimol/B2: 3.20186  Sterimol/B3: 5.4148
  Sterimol/B4: 7.02635  Sterimol/L: 22.5309 
 
 Surface and Volume Properties
  Accessible surface: 689.405  Positive charged surface: 438.816  Negative charged surface: 250.589  Volume: 362.875
  Hydrophobic surface: 503.069  Hydrophilic surface: 186.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.