MMsINC Database Search


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MMsINC code: MMs01594052

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

Oc1ccc(cc1)/C(=N\NC(OC(C)(C)C)=O)/C

InChI:

InChI=1/C13H18N2O3/c1-9(10-5-7-11(16)8-6-10)14-15-12(17)18-13(2,3)4/h5-8,16H,1-4H3,(H,15,17)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4283 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.77291	SlogP: 2.6409	Reactive groups: 0

Topological Properties
Globularity: 0.0449853	Sterimol/B1: 1.98199	Sterimol/B2: 3.61172	Sterimol/B3: 3.63518
Sterimol/B4: 7.23515	Sterimol/L: 14.4965

Surface and Volume Properties
Accessible surface: 504.538	Positive charged surface: 316.784	Negative charged surface: 187.754	Volume: 247.25
Hydrophobic surface: 340.76	Hydrophilic surface: 163.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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.