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PUBCHEM-ZINC04529581

 MMsINC code: MMs03129111
Type: Neutral
Formula: C10H14N2O4
SMILES:   O1C(C)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H14N2O4/c1-5-4-12(10(15)11-9(5)14)8-3-7(13)6(2)16-8/h4,6-8,13H,3H2,1-2H3,(H,11,14,15)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -0.82266  SlogP: -0.0622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125735  Sterimol/B1: 2.2595  Sterimol/B2: 3.46548  Sterimol/B3: 4.06058
  Sterimol/B4: 5.21841  Sterimol/L: 12.8011 
 
 Surface and Volume Properties
  Accessible surface: 422.086  Positive charged surface: 277.204  Negative charged surface: 144.882  Volume: 200.75
  Hydrophobic surface: 236.631  Hydrophilic surface: 185.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.