MMsINC Database Search


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MMsINC code: MMs01309590

Type: Tautomer
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1CCC(O)=O)-c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-24-17-10-7-14(8-11-17)19-15(9-12-18(22)23)13-21(20-19)16-5-3-2-4-6-16/h2-8,10-11,13H,9,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3697 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.89714	SlogP: 3.56507	Reactive groups: 0

Topological Properties
Globularity: 0.0541291	Sterimol/B1: 2.39256	Sterimol/B2: 3.02306	Sterimol/B3: 3.99258
Sterimol/B4: 9.44719	Sterimol/L: 16.9363

Surface and Volume Properties
Accessible surface: 587.079	Positive charged surface: 354.239	Negative charged surface: 232.84	Volume: 314.125
Hydrophobic surface: 453.728	Hydrophilic surface: 133.351

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

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Parent related molecule:

MMs01309589
ENAMINE-ZINC03215457