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MMsINC code: MMs01872917

Type: Ionized
Formula: C₂₀H₂₆NO₅+

SMILES:

O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)C1CCCCC1=O)c2OC

InChI:

InChI=1/C20H25NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h9,13-14H,3-8,10-11H2,1-2H3/p+1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5041 kcal/mol

Physical Properties
Molecular Weight: 360.43 g/mol	logS: -2.67191	SlogP: 1.34977	Reactive groups: 1

Topological Properties
Globularity: 0.286619	Sterimol/B1: 2.37742	Sterimol/B2: 4.19676	Sterimol/B3: 5.66644
Sterimol/B4: 10.0919	Sterimol/L: 13.1981

Surface and Volume Properties
Accessible surface: 584.985	Positive charged surface: 494.643	Negative charged surface: 90.3414	Volume: 347.5
Hydrophobic surface: 493.999	Hydrophilic surface: 90.986

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

search links for this molecule:

Parent related molecule:

MMs01872913
IBS-ZINC03984505