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PUBCHEM-ZINC02559238

 MMsINC code: MMs02900950
Type: Neutral
Formula: C10H11NO4
SMILES:   O(C)c1cc(cc(NC(=O)C)c1)C(O)=O
InChI:   InChI=1/C10H11NO4/c1-6(12)11-8-3-7(10(13)14)4-9(5-8)15-2/h3-5H,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)=46.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.61411  SlogP: 1.3518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022625  Sterimol/B1: 2.54862  Sterimol/B2: 2.59692  Sterimol/B3: 4.8597
  Sterimol/B4: 5.48934  Sterimol/L: 12.0372 
 
 Surface and Volume Properties
  Accessible surface: 410.021  Positive charged surface: 271.335  Negative charged surface: 138.686  Volume: 190.125
  Hydrophobic surface: 251.925  Hydrophilic surface: 158.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02900951
PUBCHEM-ZINC02559238