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MMsINC code: MMs01872918

Type: Ionized
Formula: C₂₀H₂₆NO₅+

SMILES:

O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)C=1CCCCC=1O)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/h9,14,22H,3-8,10-11H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8609 kcal/mol

Physical Properties
Molecular Weight: 360.43 g/mol	logS: -2.45372	SlogP: 1.97657	Reactive groups: 1

Topological Properties
Globularity: 0.259077	Sterimol/B1: 2.39774	Sterimol/B2: 4.12334	Sterimol/B3: 5.62395
Sterimol/B4: 9.98611	Sterimol/L: 13.6494

Surface and Volume Properties
Accessible surface: 580.69	Positive charged surface: 484.217	Negative charged surface: 96.4731	Volume: 346.125
Hydrophobic surface: 491.06	Hydrophilic surface: 89.63

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01872913
IBS-ZINC03984505