MMsINC Database Search


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MMsINC code: MMs00137334

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C16H22N2O5/c1-21-12-9-14(23-3)13(22-2)8-11(12)16(20)18-6-4-10(5-7-18)15(17)19/h8-10H,4-7H2,1-3H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8247 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.16358	SlogP: 1.0499	Reactive groups: 0

Topological Properties
Globularity: 0.125275	Sterimol/B1: 2.46374	Sterimol/B2: 4.03218	Sterimol/B3: 4.78209
Sterimol/B4: 9.72407	Sterimol/L: 15.7131

Surface and Volume Properties
Accessible surface: 563.535	Positive charged surface: 456.037	Negative charged surface: 107.498	Volume: 302.5
Hydrophobic surface: 413.639	Hydrophilic surface: 149.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.