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PUBCHEM-ZINC05138070

 MMsINC code: MMs03210067
Type: Neutral
Formula: C9H9NO4
SMILES:   O(C(=O)C)c1cc(N)ccc1C(O)=O
InChI:   InChI=1/C9H9NO4/c1-5(11)14-8-4-6(10)2-3-7(8)9(12)13/h2-4H,10H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.42868  SlogP: 0.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393984  Sterimol/B1: 2.61143  Sterimol/B2: 2.66913  Sterimol/B3: 3.1137
  Sterimol/B4: 6.73377  Sterimol/L: 11.0421 
 
 Surface and Volume Properties
  Accessible surface: 380.229  Positive charged surface: 231.027  Negative charged surface: 149.202  Volume: 172.75
  Hydrophobic surface: 200.434  Hydrophilic surface: 179.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03210068
PUBCHEM-ZINC05138070