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MMsINC code: MMs02371382

Type: Tautomer
Formula: C₁₆H₂₁NO₃

SMILES:

OC(=O)\C=C/C(=O)NC(C(C)C)CCc1ccccc1

InChI:

InChI=1/C16H21NO3/c1-12(2)14(17-15(18)10-11-16(19)20)9-8-13-6-4-3-5-7-13/h3-7,10-12,14H,8-9H2,1-2H3,(H,17,18)(H,19,20)/b11-10-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2958 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.02666	SlogP: 2.40077	Reactive groups: 0

Topological Properties
Globularity: 0.0670106	Sterimol/B1: 2.79704	Sterimol/B2: 3.509	Sterimol/B3: 3.92586
Sterimol/B4: 6.96766	Sterimol/L: 16.5825

Surface and Volume Properties
Accessible surface: 534.65	Positive charged surface: 329.448	Negative charged surface: 205.202	Volume: 282.125
Hydrophobic surface: 395.054	Hydrophilic surface: 139.596

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02371381
NCID-ZINC01848500