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CHEMBRIDGE-ZINC01164987

MMsINC code: MMs00677386

Type: Ionized
Formula: C19H20NO4-
SMILES:   O(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)C(CC)C
InChI:   InChI=1/C19H21NO4/c1-3-13(2)14-7-9-17(10-8-14)24-12-18(21)20-16-6-4-5-15(11-16)19(22)23/h4-11,13H,3,12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -5.68112  SlogP: 2.5811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222454  Sterimol/B1: 2.44213  Sterimol/B2: 3.92034  Sterimol/B3: 5.05262
  Sterimol/B4: 5.13684  Sterimol/L: 20.3825 
 
 Surface and Volume Properties
  Accessible surface: 622.203  Positive charged surface: 354.057  Negative charged surface: 268.147  Volume: 324.25
  Hydrophobic surface: 437.585  Hydrophilic surface: 184.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs00677385
CHEMBRIDGE-ZINC01164987