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PUBCHEM-ZINC00399350

 MMsINC code: MMs02675138
Type: Ionized
Formula: C12H14NO4-
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.247 g/mol  logS: -1.90651  SlogP: -0.50773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116306  Sterimol/B1: 2.32663  Sterimol/B2: 2.75466  Sterimol/B3: 4.17035
  Sterimol/B4: 7.75793  Sterimol/L: 13.5423 
 
 Surface and Volume Properties
  Accessible surface: 457.227  Positive charged surface: 286.816  Negative charged surface: 170.411  Volume: 224.875
  Hydrophobic surface: 327.796  Hydrophilic surface: 129.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02675137
PUBCHEM-ZINC00399350