MMsINC Database Search


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MMsINC code: MMs00098760

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O1CCCC1CNC(=O)\C(=C\c1cc(OC)c(OC)c(OC)c1)\C#N

InChI:

InChI=1/C18H22N2O5/c1-22-15-8-12(9-16(23-2)17(15)24-3)7-13(10-19)18(21)20-11-14-5-4-6-25-14/h7-9,14H,4-6,11H2,1-3H3,(H,20,21)/b13-7+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.349 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.26995	SlogP: 1.91458	Reactive groups: 0

Topological Properties
Globularity: 0.0358988	Sterimol/B1: 2.06893	Sterimol/B2: 3.42408	Sterimol/B3: 4.04978
Sterimol/B4: 9.26088	Sterimol/L: 19.0655

Surface and Volume Properties
Accessible surface: 625.114	Positive charged surface: 494.015	Negative charged surface: 131.099	Volume: 332.625
Hydrophobic surface: 508.031	Hydrophilic surface: 117.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.