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MMsINC code: MMs00840666

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O=C1N(C)C(C(c2c1cccc2)C(O)=O)c1ccc(cc1)CC

InChI:

InChI=1/C19H19NO3/c1-3-12-8-10-13(11-9-12)17-16(19(22)23)14-6-4-5-7-15(14)18(21)20(17)2/h4-11,16-17H,3H2,1-2H3,(H,22,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9112 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.23633	SlogP: 3.33957	Reactive groups: 0

Topological Properties
Globularity: 0.23384	Sterimol/B1: 4.07752	Sterimol/B2: 4.3085	Sterimol/B3: 5.07396
Sterimol/B4: 5.38162	Sterimol/L: 14.0642

Surface and Volume Properties
Accessible surface: 534.221	Positive charged surface: 346.202	Negative charged surface: 188.018	Volume: 300
Hydrophobic surface: 405.052	Hydrophilic surface: 129.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00840667
CHEMDIV-ZINC00211798