MMsINC Database Search


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MMsINC code: MMs00747848

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCCNC(=O)C(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C13H18N2O3/c1-8-6-9(2)11(10(3)7-8)15-13(18)12(17)14-4-5-16/h6-7,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1578 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.35186	SlogP: 0.65886	Reactive groups: 0

Topological Properties
Globularity: 0.0624051	Sterimol/B1: 2.97082	Sterimol/B2: 3.63961	Sterimol/B3: 4.01115
Sterimol/B4: 5.5693	Sterimol/L: 15.7878

Surface and Volume Properties
Accessible surface: 501.728	Positive charged surface: 339.43	Negative charged surface: 162.297	Volume: 247
Hydrophobic surface: 373.105	Hydrophilic surface: 128.623

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.