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CHEMDIV-ZINC00265637

 MMsINC code: MMs00848204
Type: Neutral
Formula: C9H9NO4
SMILES:   OC(=O)c1cc(C(O)=O)c(nc1C)C
InChI:   InChI=1/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -0.69232  SlogP: 1.09484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237187  Sterimol/B1: 2.48225  Sterimol/B2: 2.50622  Sterimol/B3: 2.53044
  Sterimol/B4: 6.0098  Sterimol/L: 10.5514 
 
 Surface and Volume Properties
  Accessible surface: 372.716  Positive charged surface: 234.559  Negative charged surface: 138.158  Volume: 172.125
  Hydrophobic surface: 193.484  Hydrophilic surface: 179.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00848205
CHEMDIV-ZINC00265637