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BACHEM-ZINC04899615

 MMsINC code: MMs00485101
Type: Neutral
Formula: C7H10N2O4
SMILES:   O=C1NC(CC1)C(=O)NCC(O)=O
InChI:   InChI=1/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.167 g/mol  logS: -0.16405  SlogP: -1.5342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587523  Sterimol/B1: 2.43938  Sterimol/B2: 2.57667  Sterimol/B3: 3.3743
  Sterimol/B4: 4.45986  Sterimol/L: 13.0918 
 
 Surface and Volume Properties
  Accessible surface: 372.923  Positive charged surface: 238.295  Negative charged surface: 134.628  Volume: 160.375
  Hydrophobic surface: 145.025  Hydrophilic surface: 227.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00485102
BACHEM-ZINC04899615