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CHEMBLOCK-ZINC01438865

 MMsINC code: MMs00525955
Type: Neutral
Formula: C7H10N2O4
SMILES:   O1C2OCC1C1NC(=O)NC2(O)C1
InChI:   InChI=1/C7H10N2O4/c10-6-8-3-1-7(11,9-6)5-12-2-4(3)13-5/h3-5,11H,1-2H2,(H2,8,9,10)/t3-,4+,5+,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.167 g/mol  logS: -0.27205  SlogP: -1.4984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361912  Sterimol/B1: 2.29234  Sterimol/B2: 4.03686  Sterimol/B3: 4.18527
  Sterimol/B4: 4.63876  Sterimol/L: 9.22486 
 
 Surface and Volume Properties
  Accessible surface: 321.23  Positive charged surface: 229.579  Negative charged surface: 91.6513  Volume: 149.125
  Hydrophobic surface: 141.076  Hydrophilic surface: 180.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.