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PUBCHEM-ZINC03677043

 MMsINC code: MMs03039154
Type: Ionized
Formula: C12H16NO4-
SMILES:   O(C)c1cc(ccc1OC)C(N)(CC)C(=O)[O-]
InChI:   InChI=1/C12H17NO4/c1-4-12(13,11(14)15)8-5-6-9(16-2)10(7-8)17-3/h5-7H,4,13H2,1-3H3,(H,14,15)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.263 g/mol  logS: -1.93583  SlogP: 0.3292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19219  Sterimol/B1: 2.37265  Sterimol/B2: 3.18112  Sterimol/B3: 6.30952
  Sterimol/B4: 6.57695  Sterimol/L: 12.2136 
 
 Surface and Volume Properties
  Accessible surface: 455.777  Positive charged surface: 328.208  Negative charged surface: 127.569  Volume: 231
  Hydrophobic surface: 314.432  Hydrophilic surface: 141.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03039153
PUBCHEM-ZINC03677043