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PUBCHEM-ZINC04800600

MMsINC code: MMs03173335

Type: Ionized
Formula: C17H16NO4-
SMILES:   O(C(C(NC(=O)c1ccccc1)C(=O)[O-])c1ccccc1)C
InChI:   InChI=1/C17H17NO4/c1-22-15(12-8-4-2-5-9-12)14(17(20)21)18-16(19)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,18,19)(H,20,21)/p-1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.318 g/mol  logS: -3.69784  SlogP: 1.0181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975616  Sterimol/B1: 1.98274  Sterimol/B2: 2.54813  Sterimol/B3: 6.4817
  Sterimol/B4: 6.5535  Sterimol/L: 16.2251 
 
 Surface and Volume Properties
  Accessible surface: 536.552  Positive charged surface: 305.093  Negative charged surface: 231.459  Volume: 288.75
  Hydrophobic surface: 434.878  Hydrophilic surface: 101.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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MMs03173334
PUBCHEM-ZINC04800600