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MMsINC code: MMs02220482

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

OC(=O)c1c(n(C)c(-c2ccccc2)c1C(O)=O)-c1ccccc1

InChI:

InChI=1/C19H15NO4/c1-20-16(12-8-4-2-5-9-12)14(18(21)22)15(19(23)24)17(20)13-10-6-3-7-11-13/h2-11H,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)=77.0497 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -4.45127	SlogP: 4.1147	Reactive groups: 0

Topological Properties
Globularity: 0.0744363	Sterimol/B1: 2.17189	Sterimol/B2: 3.11444	Sterimol/B3: 3.24922
Sterimol/B4: 7.44136	Sterimol/L: 15.2416

Surface and Volume Properties
Accessible surface: 546.754	Positive charged surface: 288.869	Negative charged surface: 257.885	Volume: 301.125
Hydrophobic surface: 378.233	Hydrophilic surface: 168.521

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02220483
NCID-ZINC01557250