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MMsINC code: MMs00940932

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

OC(=O)c1c2c(nc(-c3ccc(cc3)C)c1CC(O)=O)cccc2

InChI:

InChI=1/C19H15NO4/c1-11-6-8-12(9-7-11)18-14(10-16(21)22)17(19(23)24)13-4-2-3-5-15(13)20-18/h2-9H,10H2,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9243 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -4.84279	SlogP: 3.53549	Reactive groups: 0

Topological Properties
Globularity: 0.0629978	Sterimol/B1: 3.49828	Sterimol/B2: 3.55845	Sterimol/B3: 4.24166
Sterimol/B4: 6.55095	Sterimol/L: 15.0992

Surface and Volume Properties
Accessible surface: 544.089	Positive charged surface: 294.887	Negative charged surface: 241.001	Volume: 293.75
Hydrophobic surface: 376.304	Hydrophilic surface: 167.785

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00940933
CHEMDIV-ZINC04670154