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RSCI-ZINC00165867

 MMsINC code: MMs03911590
Type: Neutral
Formula: C10H11NO4
SMILES:   O(C(=O)c1n(cc(c1)\C=C\C(O)=O)C)C
InChI:   InChI=1/C10H11NO4/c1-11-6-7(3-4-9(12)13)5-8(11)10(14)15-2/h3-6H,1-2H3,(H,12,13)/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -0.73198  SlogP: 1.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107752  Sterimol/B1: 2.38213  Sterimol/B2: 2.42092  Sterimol/B3: 2.51294
  Sterimol/B4: 6.03951  Sterimol/L: 14.6282 
 
 Surface and Volume Properties
  Accessible surface: 425.689  Positive charged surface: 274.912  Negative charged surface: 150.777  Volume: 194.375
  Hydrophobic surface: 261.367  Hydrophilic surface: 164.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03911591
RSCI-ZINC00165867