MMsINC Database Search


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MMsINC code: MMs01946470

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)Nc1ccc(cc1)C)C(C)C

InChI:

InChI=1/C13H18N2O3/c1-8(2)11(12(16)17)15-13(18)14-10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H,16,17)(H2,14,15,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1082 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.6287	SlogP: 2.22572	Reactive groups: 0

Topological Properties
Globularity: 0.0584929	Sterimol/B1: 2.88676	Sterimol/B2: 3.39935	Sterimol/B3: 4.10926
Sterimol/B4: 4.62634	Sterimol/L: 15.471

Surface and Volume Properties
Accessible surface: 497.317	Positive charged surface: 315.609	Negative charged surface: 181.708	Volume: 244.75
Hydrophobic surface: 335.598	Hydrophilic surface: 161.719

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Ions/Tautomers related molecules

MMs01946471
IBS-ZINC05426999