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MMsINC code: MMs00574779

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

o1cccc1C(=O)Nn1c(ccc1CCC(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C19H18N2O5/c1-25-15-8-4-13(5-9-15)16-10-6-14(7-11-18(22)23)21(16)20-19(24)17-3-2-12-26-17/h2-6,8-10,12H,7,11H2,1H3,(H,20,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5354 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.03734	SlogP: 3.15777	Reactive groups: 0

Topological Properties
Globularity: 0.0349031	Sterimol/B1: 3.06375	Sterimol/B2: 3.49766	Sterimol/B3: 5.05369
Sterimol/B4: 7.832	Sterimol/L: 17.8883

Surface and Volume Properties
Accessible surface: 615.555	Positive charged surface: 352.394	Negative charged surface: 263.161	Volume: 328.875
Hydrophobic surface: 454.216	Hydrophilic surface: 161.339

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00574780
CHEMBLOCK-ZINC04727771