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MMsINC code: MMs03068744

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O(Cc1ccccc1)c1c(cc(cc1C)-c1n[nH]c(c1)C(=O)[O-])C

InChI:

InChI=1/C19H18N2O3/c1-12-8-15(16-10-17(19(22)23)21-20-16)9-13(2)18(12)24-11-14-6-4-3-5-7-14/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)=54.3794 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.73809	SlogP: 2.90244	Reactive groups: 0

Topological Properties
Globularity: 0.016358	Sterimol/B1: 2.30476	Sterimol/B2: 2.40088	Sterimol/B3: 3.17692
Sterimol/B4: 7.30357	Sterimol/L: 19.2499

Surface and Volume Properties
Accessible surface: 572.75	Positive charged surface: 303.286	Negative charged surface: 269.464	Volume: 311.25
Hydrophobic surface: 407.363	Hydrophilic surface: 165.387

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:

MMs03068743
PUBCHEM-ZINC03748236