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PUBCHEM-ZINC03677033

 MMsINC code: MMs03039141
Type: Neutral
Formula: C11H15NO4
SMILES:   O(C)c1cc(ccc1OC)C(N)(C(O)=O)C
InChI:   InChI=1/C11H15NO4/c1-11(12,10(13)14)7-4-5-8(15-2)9(6-7)16-3/h4-6H,12H2,1-3H3,(H,13,14)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -1.47361  SlogP: 1.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129504  Sterimol/B1: 2.35166  Sterimol/B2: 2.49014  Sterimol/B3: 4.79395
  Sterimol/B4: 7.36249  Sterimol/L: 12.4851 
 
 Surface and Volume Properties
  Accessible surface: 430.989  Positive charged surface: 316.693  Negative charged surface: 114.297  Volume: 213
  Hydrophobic surface: 271.705  Hydrophilic surface: 159.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03039142
PUBCHEM-ZINC03677033