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MMsINC code: MMs03070341

Type: Ionized
Formula: C₁₉H₁₅NO₄-2

SMILES:

O=C([O-])c1cc2c([nH]c(-c3cc(ccc3C)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H17NO4/c1-10-3-4-11(2)13(7-10)18-15(9-17(21)22)14-8-12(19(23)24)5-6-16(14)20-18/h3-8,20H,9H2,1-2H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3671 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.53897	SlogP: 1.10761	Reactive groups: 0

Topological Properties
Globularity: 0.137658	Sterimol/B1: 2.50852	Sterimol/B2: 3.79313	Sterimol/B3: 5.33592
Sterimol/B4: 5.86375	Sterimol/L: 15.7999

Surface and Volume Properties
Accessible surface: 541.191	Positive charged surface: 258.835	Negative charged surface: 277.508	Volume: 302.125
Hydrophobic surface: 363.228	Hydrophilic surface: 177.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs03070340
PUBCHEM-ZINC03752619