MMsINC Database Search


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MMsINC code: MMs00920158

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)ccc1OC)C(=O)NCC(C)C

InChI:

InChI=1/C16H20N2O4/c1-10(2)9-17-16(19)13-8-15(22-18-13)12-7-11(20-3)5-6-14(12)21-4/h5-8,10H,9H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.448 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.55697	SlogP: 2.7446	Reactive groups: 0

Topological Properties
Globularity: 0.0305294	Sterimol/B1: 2.74892	Sterimol/B2: 4.09314	Sterimol/B3: 4.84545
Sterimol/B4: 6.07965	Sterimol/L: 18.162

Surface and Volume Properties
Accessible surface: 586.383	Positive charged surface: 419.642	Negative charged surface: 166.742	Volume: 295.375
Hydrophobic surface: 453.812	Hydrophilic surface: 132.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.