MMsINC Database Search


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MMsINC code: MMs00843038

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)C(CC)C

InChI:

InChI=1/C17H22N2O4/c1-3-11(2)19-9-13(7-16(19)20)17(21)18-8-12-4-5-14-15(6-12)23-10-22-14/h4-6,11,13H,3,7-10H2,1-2H3,(H,18,21)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7434 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.19612	SlogP: 1.9449	Reactive groups: 0

Topological Properties
Globularity: 0.0646597	Sterimol/B1: 2.46333	Sterimol/B2: 2.75426	Sterimol/B3: 5.22489
Sterimol/B4: 5.53629	Sterimol/L: 17.7191

Surface and Volume Properties
Accessible surface: 577.306	Positive charged surface: 400.954	Negative charged surface: 176.352	Volume: 308
Hydrophobic surface: 410.582	Hydrophilic surface: 166.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.