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MMsINC code: MMs00487354

Type: Tautomer
Formula: C₁₄H₁₆N₂O₃

SMILES:

OC1=C(C(=O)C)C(N(CCN)C1=O)c1ccccc1

InChI:

InChI=1/C14H16N2O3/c1-9(17)11-12(10-5-3-2-4-6-10)16(8-7-15)14(19)13(11)18/h2-6,12,18H,7-8,15H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0458 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -1.79342	SlogP: 1.0252	Reactive groups: 1

Topological Properties
Globularity: 0.215335	Sterimol/B1: 2.94017	Sterimol/B2: 4.52274	Sterimol/B3: 5.44892
Sterimol/B4: 5.79065	Sterimol/L: 12.1231

Surface and Volume Properties
Accessible surface: 450.302	Positive charged surface: 288.21	Negative charged surface: 162.093	Volume: 245.375
Hydrophobic surface: 267.621	Hydrophilic surface: 182.681

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00487353
CHEMBLOCK-ZINC00036226