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NCID-ZINC05812022

 MMsINC code: MMs02501250
Type: Neutral
Formula: C13H18N2O4
SMILES:   O=C1NC(=O)N(C=C1C)C(C\C=C/C(OCC)=O)C
InChI:   InChI=1/C13H18N2O4/c1-4-19-11(16)7-5-6-10(3)15-8-9(2)12(17)14-13(15)18/h5,7-8,10H,4,6H2,1-3H3,(H,14,17,18)/b7-5-/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -1.77434  SlogP: 1.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748838  Sterimol/B1: 3.26797  Sterimol/B2: 3.57631  Sterimol/B3: 3.83614
  Sterimol/B4: 5.33736  Sterimol/L: 16.2648 
 
 Surface and Volume Properties
  Accessible surface: 511.397  Positive charged surface: 336.862  Negative charged surface: 174.535  Volume: 256
  Hydrophobic surface: 327.071  Hydrophilic surface: 184.326
 
 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.