MMsINC Database Search


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MMsINC code: MMs00766996

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

Oc1ccccc1C1NC(=O)NC(C)=C1C(OCc1ccccc1)=O

InChI:

InChI=1/C19H18N2O4/c1-12-16(18(23)25-11-13-7-3-2-4-8-13)17(21-19(24)20-12)14-9-5-6-10-15(14)22/h2-10,17,22H,11H2,1H3,(H2,20,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3411 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.92351	SlogP: 3.1254	Reactive groups: 0

Topological Properties
Globularity: 0.187059	Sterimol/B1: 2.26749	Sterimol/B2: 3.96966	Sterimol/B3: 4.60409
Sterimol/B4: 8.08466	Sterimol/L: 14.5413

Surface and Volume Properties
Accessible surface: 550.726	Positive charged surface: 339.828	Negative charged surface: 210.898	Volume: 314.25
Hydrophobic surface: 394.294	Hydrophilic surface: 156.432

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.