MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02059198

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O1CCN(CC1)C(CNC(=O)CCC)c1cc2OCOc2cc1

InChI:

InChI=1/C17H24N2O4/c1-2-3-17(20)18-11-14(19-6-8-21-9-7-19)13-4-5-15-16(10-13)23-12-22-15/h4-5,10,14H,2-3,6-9,11-12H2,1H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7615 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.39983	SlogP: 1.8004	Reactive groups: 0

Topological Properties
Globularity: 0.120976	Sterimol/B1: 3.77607	Sterimol/B2: 4.16039	Sterimol/B3: 4.54671
Sterimol/B4: 6.5542	Sterimol/L: 16.468

Surface and Volume Properties
Accessible surface: 577.681	Positive charged surface: 442.971	Negative charged surface: 134.71	Volume: 311.75
Hydrophobic surface: 445.484	Hydrophilic surface: 132.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02059199
IFLAB-ZINC04568623