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BACHEM-ZINC04899454

 MMsINC code: MMs00484903
Type: Neutral
Formula: C8H12N2O4
SMILES:   O=C1NC(CC1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C8H12N2O4/c1-4(8(13)14)9-7(12)5-2-3-6(11)10-5/h4-5H,2-3H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -0.49126  SlogP: -1.1457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618472  Sterimol/B1: 2.33054  Sterimol/B2: 2.77398  Sterimol/B3: 3.16255
  Sterimol/B4: 5.13427  Sterimol/L: 12.653 
 
 Surface and Volume Properties
  Accessible surface: 396.908  Positive charged surface: 252.354  Negative charged surface: 144.553  Volume: 176.875
  Hydrophobic surface: 170.56  Hydrophilic surface: 226.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00484904
BACHEM-ZINC04899454