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MMsINC code: MMs03329596

Type: Tautomer
Formula: C₁₅H₁₆N₂O₄

SMILES:

OC(=O)C(NC(=O)CC(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H16N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,13,16H,6-7H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9232 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.09885	SlogP: 1.25887	Reactive groups: 1

Topological Properties
Globularity: 0.17301	Sterimol/B1: 3.05748	Sterimol/B2: 4.10225	Sterimol/B3: 4.35789
Sterimol/B4: 8.5114	Sterimol/L: 12.3489

Surface and Volume Properties
Accessible surface: 508.49	Positive charged surface: 302.608	Negative charged surface: 203.666	Volume: 265.375
Hydrophobic surface: 317.865	Hydrophilic surface: 190.625

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

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:

MMs03329595
PUBCHEM-ZINC05631681