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NCID-ZINC01558792

 MMsINC code: MMs02221705
Type: Ionized
Formula: C12H14NO4-
SMILES:   O=C([O-])C([NH3+])C(CC(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C12H15NO4/c1-7-2-4-8(5-3-7)9(6-10(14)15)11(13)12(16)17/h2-5,9,11H,6,13H2,1H3,(H,14,15)(H,16,17)/p-1/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.247 g/mol  logS: -1.82986  SlogP: -2.42098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213118  Sterimol/B1: 3.92042  Sterimol/B2: 4.35111  Sterimol/B3: 4.47315
  Sterimol/B4: 4.7687  Sterimol/L: 12.1022 
 
 Surface and Volume Properties
  Accessible surface: 437.154  Positive charged surface: 240.069  Negative charged surface: 197.085  Volume: 220.75
  Hydrophobic surface: 230.478  Hydrophilic surface: 206.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02221704
NCID-ZINC01558792