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MMsINC code: MMs01903813

Type: Tautomer
Formula: C₂₁H₂₁NO₄

SMILES:

O(C)c1cc(ccc1)C1N(CCc2ccccc2)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C21H21NO4/c1-14(23)18-19(16-9-6-10-17(13-16)26-2)22(21(25)20(18)24)12-11-15-7-4-3-5-8-15/h3-10,13,19,24H,11-12H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2468 kcal/mol

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

Topological Properties
Globularity: 0.129701	Sterimol/B1: 2.24038	Sterimol/B2: 4.89245	Sterimol/B3: 6.38669
Sterimol/B4: 7.62824	Sterimol/L: 14.6083

Surface and Volume Properties
Accessible surface: 606.247	Positive charged surface: 370.142	Negative charged surface: 236.104	Volume: 341.25
Hydrophobic surface: 480.983	Hydrophilic surface: 125.264

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:

MMs01903812
IBS-ZINC04870864