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MMsINC code: MMs03068734

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O(Cc1ccccc1)c1cc(C)c(cc1C)-c1n[nH]c(c1)C(=O)[O-]

InChI:

InChI=1/C19H18N2O3/c1-12-9-18(24-11-14-6-4-3-5-7-14)13(2)8-15(12)16-10-17(19(22)23)21-20-16/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7289 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -5.05154	SlogP: 2.90244	Reactive groups: 0

Topological Properties
Globularity: 0.0485135	Sterimol/B1: 2.30321	Sterimol/B2: 3.26469	Sterimol/B3: 4.04664
Sterimol/B4: 7.40601	Sterimol/L: 19.279

Surface and Volume Properties
Accessible surface: 592.514	Positive charged surface: 330.5	Negative charged surface: 262.013	Volume: 311.75
Hydrophobic surface: 439.34	Hydrophilic surface: 153.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03068733
PUBCHEM-ZINC03748225