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MMsINC code: MMs00311192

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(Nc1ccccc1)C1CC(=CC(C)C1C(=O)[O-])C

InChI:

InChI=1/C16H19NO3/c1-10-8-11(2)14(16(19)20)13(9-10)15(18)17-12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2193 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.62034	SlogP: 1.5935	Reactive groups: 0

Topological Properties
Globularity: 0.287793	Sterimol/B1: 2.32209	Sterimol/B2: 4.35598	Sterimol/B3: 5.93533
Sterimol/B4: 6.43512	Sterimol/L: 12.0874

Surface and Volume Properties
Accessible surface: 488.232	Positive charged surface: 283.056	Negative charged surface: 205.176	Volume: 270.625
Hydrophobic surface: 372.24	Hydrophilic surface: 115.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00311191
ASINEX-ZINC04151628