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PUBCHEM-ZINC03677428

 MMsINC code: MMs03039433
Type: Neutral
Formula: C13H15NO4
SMILES:   O1CCOc2c1cc(cc2)C(N)(C(O)=O)C1CC1
InChI:   InChI=1/C13H15NO4/c14-13(12(15)16,8-1-2-8)9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7-8H,1-2,5-6,14H2,(H,15,16)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -1.92395  SlogP: 1.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15236  Sterimol/B1: 2.61677  Sterimol/B2: 3.65666  Sterimol/B3: 4.77788
  Sterimol/B4: 5.53713  Sterimol/L: 12.9935 
 
 Surface and Volume Properties
  Accessible surface: 448.938  Positive charged surface: 310.167  Negative charged surface: 138.771  Volume: 229.875
  Hydrophobic surface: 284.975  Hydrophilic surface: 163.963
 
 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


MMs03039434
PUBCHEM-ZINC03677428