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MMsINC code: MMs00149803

Type: Tautomer
Formula: C₂₁H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)C1N(CCc2ccccc2)C(=O)C(O)=C1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7336 kcal/mol

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

Topological Properties
Globularity: 0.146044	Sterimol/B1: 3.58582	Sterimol/B2: 3.91294	Sterimol/B3: 4.13759
Sterimol/B4: 8.62754	Sterimol/L: 16.0625

Surface and Volume Properties
Accessible surface: 598.625	Positive charged surface: 390.333	Negative charged surface: 208.292	Volume: 341.5
Hydrophobic surface: 487.539	Hydrophilic surface: 111.086

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:

MMs00149802
ASINEX-ZINC00707635