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MMsINC code: MMs00838624

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O(C)c1ccc(N(C(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)C)cc1

InChI:

InChI=1/C19H18N2O4/c1-21(12-7-9-13(25-2)10-8-12)17(22)11-15-14-5-3-4-6-16(14)20-18(15)19(23)24/h3-10,20H,11H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1867 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.0334	SlogP: 1.74547	Reactive groups: 0

Topological Properties
Globularity: 0.105908	Sterimol/B1: 2.18853	Sterimol/B2: 2.31103	Sterimol/B3: 6.43552
Sterimol/B4: 6.56984	Sterimol/L: 17.1649

Surface and Volume Properties
Accessible surface: 572.425	Positive charged surface: 354.97	Negative charged surface: 213.512	Volume: 319.375
Hydrophobic surface: 445.308	Hydrophilic surface: 127.117

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

MMs00838623
CHEMDIV-ZINC00201579