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MMsINC code: MMs00506887

Type: Tautomer
Formula: C₂₁H₂₁NO₄

SMILES:

O(C)c1ccccc1C\1N(CCc2ccccc2)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C21H21NO4/c1-14(23)18-19(16-10-6-7-11-17(16)26-2)22(21(25)20(18)24)13-12-15-8-4-3-5-9-15/h3-11,19,23H,12-13H2,1-2H3/b18-14+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.39 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -3.98181	SlogP: 3.31777	Reactive groups: 1

Topological Properties
Globularity: 0.197833	Sterimol/B1: 3.47916	Sterimol/B2: 3.9957	Sterimol/B3: 5.24872
Sterimol/B4: 6.90955	Sterimol/L: 15.8402

Surface and Volume Properties
Accessible surface: 575.211	Positive charged surface: 337.945	Negative charged surface: 237.265	Volume: 341
Hydrophobic surface: 481.224	Hydrophilic surface: 93.987

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00506884
CHEMBLOCK-ZINC00707644