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PUBCHEM-ZINC05960531

MMsINC code: MMs03461966

Type: Ionized
Formula: C19H20NO5-
SMILES:   O(CC(=O)Nc1ccc(O)cc1C(=O)[O-])c1ccc(cc1)C(CC)C
InChI:   InChI=1/C19H21NO5/c1-3-12(2)13-4-7-15(8-5-13)25-11-18(22)20-17-9-6-14(21)10-16(17)19(23)24/h4-10,12,21H,3,11H2,1-2H3,(H,20,22)(H,23,24)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.0519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.371 g/mol  logS: -5.31917  SlogP: 2.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224496  Sterimol/B1: 2.43396  Sterimol/B2: 4.56405  Sterimol/B3: 5.03302
  Sterimol/B4: 5.36169  Sterimol/L: 20.1695 
 
 Surface and Volume Properties
  Accessible surface: 617.611  Positive charged surface: 363.084  Negative charged surface: 254.527  Volume: 328.75
  Hydrophobic surface: 410.535  Hydrophilic surface: 207.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs03461965
PUBCHEM-ZINC05960531