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PUBCHEM-ZINC00226240

 MMsINC code: MMs02642373
Type: Neutral
Formula: C12H15NO4
SMILES:   OC(C(NC(=O)CC)C(O)=O)c1ccccc1
InChI:   InChI=1/C12H15NO4/c1-2-9(14)13-10(12(16)17)11(15)8-6-4-3-5-7-8/h3-7,10-11,15H,2H2,1H3,(H,13,14)(H,16,17)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.53344  SlogP: 0.7949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193458  Sterimol/B1: 2.52246  Sterimol/B2: 2.87512  Sterimol/B3: 4.08987
  Sterimol/B4: 7.98797  Sterimol/L: 11.4429 
 
 Surface and Volume Properties
  Accessible surface: 448.802  Positive charged surface: 265.219  Negative charged surface: 183.583  Volume: 223.625
  Hydrophobic surface: 281.073  Hydrophilic surface: 167.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02642374
PUBCHEM-ZINC00226240