MMsINC Database Search


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MMsINC code: MMs01117588

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

Oc1cc(ccc1NC(=O)c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C16H16N2O3/c1-10-3-8-14(15(20)9-10)18-16(21)12-4-6-13(7-5-12)17-11(2)19/h3-9,20H,1-2H3,(H,17,19)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9219 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.67629	SlogP: 2.91132	Reactive groups: 0

Topological Properties
Globularity: 0.0111489	Sterimol/B1: 2.5171	Sterimol/B2: 2.88593	Sterimol/B3: 3.22709
Sterimol/B4: 4.94548	Sterimol/L: 18.344

Surface and Volume Properties
Accessible surface: 547.209	Positive charged surface: 324.583	Negative charged surface: 222.626	Volume: 271.75
Hydrophobic surface: 412.152	Hydrophilic surface: 135.057

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.