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MMsINC code: MMs00838610

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O(C)c1ccc(cc1NC(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1829 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.61331	SlogP: 2.02959	Reactive groups: 0

Topological Properties
Globularity: 0.0835381	Sterimol/B1: 2.0902	Sterimol/B2: 2.70703	Sterimol/B3: 4.89543
Sterimol/B4: 8.35802	Sterimol/L: 15.4543

Surface and Volume Properties
Accessible surface: 556.768	Positive charged surface: 329.061	Negative charged surface: 223.373	Volume: 316.125
Hydrophobic surface: 440.979	Hydrophilic surface: 115.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00838609
CHEMDIV-ZINC00201562