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MMsINC code: MMs01225419

Type: Tautomer
Formula: C₁₂H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.225 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.2576	SlogP: 1.5256	Reactive groups: 0

Topological Properties
Globularity: 0.0726508	Sterimol/B1: 2.28463	Sterimol/B2: 3.87412	Sterimol/B3: 3.91364
Sterimol/B4: 4.56132	Sterimol/L: 13.377

Surface and Volume Properties
Accessible surface: 438.615	Positive charged surface: 253.969	Negative charged surface: 184.647	Volume: 216.25
Hydrophobic surface: 295.562	Hydrophilic surface: 143.053

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:

MMs01225418
ENAMINE-ZINC00142850