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CHEMBRIDGE-ZINC00365687

 MMsINC code: MMs00610452
Type: Neutral
Formula: C16H18N2O5
SMILES:   O=C1NC(C(C(OC)=O)=C(N1C)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H18N2O5/c1-9-12(15(20)23-4)13(17-16(21)18(9)2)10-5-7-11(8-6-10)14(19)22-3/h5-8,13H,1-4H3,(H,17,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.329 g/mol  logS: -2.7933  SlogP: 1.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125213  Sterimol/B1: 2.29444  Sterimol/B2: 5.25573  Sterimol/B3: 5.3665
  Sterimol/B4: 5.55819  Sterimol/L: 15.065 
 
 Surface and Volume Properties
  Accessible surface: 545.266  Positive charged surface: 404.344  Negative charged surface: 140.922  Volume: 293.25
  Hydrophobic surface: 419.592  Hydrophilic surface: 125.674
 
 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.