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PUBCHEM-ZINC03677129

 MMsINC code: MMs03039232
Type: Ionized
Formula: C12H16NO3-
SMILES:   O(C)c1ccc(cc1C(N)(CC)C(=O)[O-])C
InChI:   InChI=1/C12H17NO3/c1-4-12(13,11(14)15)9-7-8(2)5-6-10(9)16-3/h5-7H,4,13H2,1-3H3,(H,14,15)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.264 g/mol  logS: -2.35937  SlogP: 0.62902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120269  Sterimol/B1: 2.58777  Sterimol/B2: 3.52886  Sterimol/B3: 4.47887
  Sterimol/B4: 5.96498  Sterimol/L: 12.2884 
 
 Surface and Volume Properties
  Accessible surface: 423.439  Positive charged surface: 272.393  Negative charged surface: 151.046  Volume: 221.75
  Hydrophobic surface: 301.373  Hydrophilic surface: 122.066
 
 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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MMs03039231
PUBCHEM-ZINC03677129