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ENAMINE-ZINC05935916

 MMsINC code: MMs01645669
Type: Neutral
Formula: C20H16N2O6
SMILES:   O(CC(O)=O)c1ccc(cc1OC)\C=C\c1nc2c(cc1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C20H16N2O6/c1-27-19-11-13(6-10-18(19)28-12-20(23)24)5-7-14-8-9-15-16(21-14)3-2-4-17(15)22(25)26/h2-11H,12H2,1H3,(H,23,24)/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.356 g/mol  logS: -5.26045  SlogP: 3.7854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00357855  Sterimol/B1: 2.30741  Sterimol/B2: 2.43803  Sterimol/B3: 2.46952
  Sterimol/B4: 8.13147  Sterimol/L: 20.7292 
 
 Surface and Volume Properties
  Accessible surface: 645.071  Positive charged surface: 348.325  Negative charged surface: 291.53  Volume: 339
  Hydrophobic surface: 431.303  Hydrophilic surface: 213.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01645670
ENAMINE-ZINC05935916