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ENAMINE-ZINC06789656

 MMsINC code: MMs01698966
Type: Neutral
Formula: C20H22N2O6
SMILES:   O1CCOc2c1cc(cc2)C(NC(=O)c1cc([N+](=O)[O-])c(OC)cc1)C(C)C
InChI:   InChI=1/C20H22N2O6/c1-12(2)19(13-4-7-17-18(11-13)28-9-8-27-17)21-20(23)14-5-6-16(26-3)15(10-14)22(24)25/h4-7,10-12,19H,8-9H2,1-3H3,(H,21,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -5.11987  SlogP: 3.5972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827815  Sterimol/B1: 2.24276  Sterimol/B2: 3.68237  Sterimol/B3: 6.25829
  Sterimol/B4: 6.55718  Sterimol/L: 17.8331 
 
 Surface and Volume Properties
  Accessible surface: 631.724  Positive charged surface: 404.508  Negative charged surface: 227.216  Volume: 351.625
  Hydrophobic surface: 464.698  Hydrophilic surface: 167.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.