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ENAMINE-ZINC03442181

 MMsINC code: MMs01444856
Type: Neutral
Formula: C19H18N2O8
SMILES:   O1CCOc2c1cc(NC(=O)C(OC(=O)c1cc([N+](=O)[O-])c(OC)cc1)C)cc2
InChI:   InChI=1/C19H18N2O8/c1-11(18(22)20-13-4-6-16-17(10-13)28-8-7-27-16)29-19(23)12-3-5-15(26-2)14(9-12)21(24)25/h3-6,9-11H,7-8H2,1-2H3,(H,20,22)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.359 g/mol  logS: -5.18046  SlogP: 2.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433801  Sterimol/B1: 2.13367  Sterimol/B2: 2.36553  Sterimol/B3: 5.65503
  Sterimol/B4: 7.47283  Sterimol/L: 20.1381 
 
 Surface and Volume Properties
  Accessible surface: 662.043  Positive charged surface: 415.139  Negative charged surface: 246.904  Volume: 348.375
  Hydrophobic surface: 472.84  Hydrophilic surface: 189.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.