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MMsINC code: MMs00840667

Type: Ionized
Formula: C₁₉H₁₈NO₃-

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)/p-1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4411 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.49678	SlogP: 2.00487	Reactive groups: 0

Topological Properties
Globularity: 0.213021	Sterimol/B1: 3.70181	Sterimol/B2: 4.24958	Sterimol/B3: 5.81893
Sterimol/B4: 5.8239	Sterimol/L: 14.1228

Surface and Volume Properties
Accessible surface: 535.763	Positive charged surface: 320.349	Negative charged surface: 215.414	Volume: 304.25
Hydrophobic surface: 412.353	Hydrophilic surface: 123.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00840666
CHEMDIV-ZINC00211798