MMsINC Database Search


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MMsINC code: MMs03876038

Type: Ionized
Formula: C₁₉H₁₆NO₄-

SMILES:

O(CC=C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C19H17NO4/c1-2-12-24-16-10-8-14(9-11-16)13-17(19(22)23)20-18(21)15-6-4-3-5-7-15/h2-11,13H,1,12H2,(H,20,21)(H,22,23)/p-1/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1456 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.67318	SlogP: 1.7722	Reactive groups: 0

Topological Properties
Globularity: 0.0631277	Sterimol/B1: 3.14837	Sterimol/B2: 3.98294	Sterimol/B3: 4.14731
Sterimol/B4: 8.24421	Sterimol/L: 16.082

Surface and Volume Properties
Accessible surface: 610.011	Positive charged surface: 314.286	Negative charged surface: 295.725	Volume: 311.5
Hydrophobic surface: 432.749	Hydrophilic surface: 177.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03876037
PUBCHEM-ZINC06856039