MMsINC Database Search


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MMsINC code: MMs00278741

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O1c2c(N(CC(=O)NC(C)(C)C)C1=O)cccc2

InChI:

InChI=1/C13H16N2O3/c1-13(2,3)14-11(16)8-15-9-6-4-5-7-10(9)18-12(15)17/h4-7H,8H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7945 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.21057	SlogP: 1.9201	Reactive groups: 0

Topological Properties
Globularity: 0.102184	Sterimol/B1: 2.17775	Sterimol/B2: 4.27981	Sterimol/B3: 4.75466
Sterimol/B4: 5.14568	Sterimol/L: 13.8058

Surface and Volume Properties
Accessible surface: 467.4	Positive charged surface: 289.086	Negative charged surface: 178.314	Volume: 239.25
Hydrophobic surface: 318.395	Hydrophilic surface: 149.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.