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PUBCHEM-ZINC03040532

 MMsINC code: MMs02984653
Type: Ionized
Formula: C11H14NO4-
SMILES:   OCCN(CCO)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C11H15NO4/c13-7-5-12(6-8-14)10-3-1-9(2-4-10)11(15)16/h1-4,13-14H,5-8H2,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.236 g/mol  logS: -1.13706  SlogP: -1.1589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130106  Sterimol/B1: 2.84071  Sterimol/B2: 3.54052  Sterimol/B3: 3.8638
  Sterimol/B4: 5.6904  Sterimol/L: 11.728 
 
 Surface and Volume Properties
  Accessible surface: 414.212  Positive charged surface: 247.112  Negative charged surface: 167.1  Volume: 212.25
  Hydrophobic surface: 240.446  Hydrophilic surface: 173.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02984652
PUBCHEM-ZINC03040532