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PUBCHEM-ZINC04616498

MMsINC code: MMs03142053

Type: Ionized
Formula: C19H20NO3-
SMILES:   O=C(Nc1ccc(cc1C(=O)[O-])C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H21NO3/c1-12-5-10-16(15(11-12)18(22)23)20-17(21)13-6-8-14(9-7-13)19(2,3)4/h5-11H,1-4H3,(H,20,21)(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.373 g/mol  logS: -6.07822  SlogP: 2.90832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293257  Sterimol/B1: 3.38619  Sterimol/B2: 3.61266  Sterimol/B3: 4.13349
  Sterimol/B4: 5.28753  Sterimol/L: 17.6357 
 
 Surface and Volume Properties
  Accessible surface: 575.839  Positive charged surface: 330.375  Negative charged surface: 245.464  Volume: 312.5
  Hydrophobic surface: 425.563  Hydrophilic surface: 150.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs03142052
PUBCHEM-ZINC04616498