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MMsINC code: MMs01341763

Type: Tautomer
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1C)CC(C)C

InChI:

InChI=1/C14H19NO3/c1-9(2)8-12(14(17)18)15-13(16)11-7-5-4-6-10(11)3/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.619 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.56019	SlogP: 2.22412	Reactive groups: 0

Topological Properties
Globularity: 0.154474	Sterimol/B1: 2.81393	Sterimol/B2: 3.43825	Sterimol/B3: 5.13577
Sterimol/B4: 6.01434	Sterimol/L: 13.216

Surface and Volume Properties
Accessible surface: 490.889	Positive charged surface: 299.815	Negative charged surface: 191.074	Volume: 250.125
Hydrophobic surface: 347.552	Hydrophilic surface: 143.337

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:

MMs01341762
ENAMINE-ZINC03269712