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ASINEX-ZINC03434773

 MMsINC code: MMs00288747
Type: Neutral
Formula: C7H10N2O4
SMILES:   O=C1N(CCCC(O)=O)C(=O)NC1
InChI:   InChI=1/C7H10N2O4/c10-5-4-8-7(13)9(5)3-1-2-6(11)12/h1-4H2,(H,8,13)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.167 g/mol  logS: -0.11402  SlogP: -0.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101922  Sterimol/B1: 3.05679  Sterimol/B2: 3.3378  Sterimol/B3: 3.59242
  Sterimol/B4: 4.64227  Sterimol/L: 12.3983 
 
 Surface and Volume Properties
  Accessible surface: 368.963  Positive charged surface: 244.427  Negative charged surface: 124.536  Volume: 157.75
  Hydrophobic surface: 137.451  Hydrophilic surface: 231.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00288748
ASINEX-ZINC03434773