MMsINC Database Search


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MMsINC code: MMs01533210

Type: Tautomer
Formula: C₁₉H₁₆N₂O₃

SMILES:

O(C)c1ccccc1-c1nn(cc1\C=C\C(O)=O)-c1ccccc1

InChI:

InChI=1/C19H16N2O3/c1-24-17-10-6-5-9-16(17)19-14(11-12-18(22)23)13-21(20-19)15-7-3-2-4-8-15/h2-13H,1H3,(H,22,23)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6295 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.45957	SlogP: 3.6457	Reactive groups: 0

Topological Properties
Globularity: 0.0768011	Sterimol/B1: 2.12547	Sterimol/B2: 2.21308	Sterimol/B3: 5.20597
Sterimol/B4: 11.5558	Sterimol/L: 15.1703

Surface and Volume Properties
Accessible surface: 584.591	Positive charged surface: 324.983	Negative charged surface: 259.608	Volume: 310
Hydrophobic surface: 453.2	Hydrophilic surface: 131.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01533209
ENAMINE-ZINC04200448