MMsINC Database Search


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MMsINC code: MMs01290630

Type: Tautomer
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)CC(NC(=O)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C14H19NO3/c1-14(2,3)13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3095 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.02144	SlogP: 2.4602	Reactive groups: 0

Topological Properties
Globularity: 0.194624	Sterimol/B1: 2.37227	Sterimol/B2: 2.69752	Sterimol/B3: 4.78365
Sterimol/B4: 8.22639	Sterimol/L: 11.8485

Surface and Volume Properties
Accessible surface: 476.473	Positive charged surface: 295.547	Negative charged surface: 180.926	Volume: 253.375
Hydrophobic surface: 320.788	Hydrophilic surface: 155.685

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:

MMs01290629
ENAMINE-ZINC03121469