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MMsINC code: MMs01734517

Type: Tautomer
Formula: C₂₀H₂₅NO₄

SMILES:

OC=1C(C(OC)=O)C(CC(=O)C=1/C(=N/Cc1ccccc1)/CC)(C)C

InChI:

InChI=1/C20H25NO4/c1-5-14(21-12-13-9-7-6-8-10-13)16-15(22)11-20(2,3)17(18(16)23)19(24)25-4/h6-10,17,23H,5,11-12H2,1-4H3/b21-14+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1414 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.94215	SlogP: 3.9043	Reactive groups: 1

Topological Properties
Globularity: 0.127489	Sterimol/B1: 2.06323	Sterimol/B2: 2.49781	Sterimol/B3: 6.138
Sterimol/B4: 7.14541	Sterimol/L: 16.8957

Surface and Volume Properties
Accessible surface: 596.633	Positive charged surface: 377.312	Negative charged surface: 219.321	Volume: 342.875
Hydrophobic surface: 459.614	Hydrophilic surface: 137.019

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:

MMs01734515
IBS-ZINC00294486