MMsINC Database Search


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MMsINC code: MMs00760916

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O1CCOc2c1cc(NC(=O)C=C(C)C)cc2

InChI:

InChI=1/C13H15NO3/c1-9(2)7-13(15)14-10-3-4-11-12(8-10)17-6-5-16-11/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6011 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.9936	SlogP: 2.3625	Reactive groups: 0

Topological Properties
Globularity: 0.037294	Sterimol/B1: 2.20862	Sterimol/B2: 2.68246	Sterimol/B3: 3.78229
Sterimol/B4: 6.06418	Sterimol/L: 15.2488

Surface and Volume Properties
Accessible surface: 462.247	Positive charged surface: 324.882	Negative charged surface: 137.366	Volume: 228.875
Hydrophobic surface: 403.059	Hydrophilic surface: 59.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.