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MMsINC code: MMs02213917

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO3/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8128 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.53256	SlogP: 1.91924	Reactive groups: 0

Topological Properties
Globularity: 0.0153938	Sterimol/B1: 2.8145	Sterimol/B2: 3.05073	Sterimol/B3: 3.37211
Sterimol/B4: 5.53299	Sterimol/L: 15.4174

Surface and Volume Properties
Accessible surface: 494.859	Positive charged surface: 256.025	Negative charged surface: 238.834	Volume: 259.375
Hydrophobic surface: 395.03	Hydrophilic surface: 99.829

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

search links for this molecule:

Parent related molecule:

MMs02213916
NCID-ZINC00284262