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CHEMBLOCK-ZINC06668039

 MMsINC code: MMs00582191
Type: Neutral
Formula: C10H12N2O4
SMILES:   O1C(=C)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H12N2O4/c1-5-4-12(10(15)11-9(5)14)8-3-7(13)6(2)16-8/h4,7-8,13H,2-3H2,1H3,(H,11,14,15)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.32331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -0.93545  SlogP: 0.063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10631  Sterimol/B1: 2.36362  Sterimol/B2: 3.62025  Sterimol/B3: 4.085
  Sterimol/B4: 5.29892  Sterimol/L: 12.831 
 
 Surface and Volume Properties
  Accessible surface: 415.457  Positive charged surface: 245.819  Negative charged surface: 169.638  Volume: 198.375
  Hydrophobic surface: 217.607  Hydrophilic surface: 197.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.