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MMsINC code: MMs01923343

Type: Ionized
Formula: C₂₀H₂₇ClNO₃+

SMILES:

Clc1cc2c(OC(=O)C=C2CCC)c(C[NH+]2CCCCC2CC)c1O

InChI:

InChI=1/C20H26ClNO3/c1-3-7-13-10-18(23)25-20-15(13)11-17(21)19(24)16(20)12-22-9-6-5-8-14(22)4-2/h10-11,14,24H,3-9,12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.674 kcal/mol

Physical Properties
Molecular Weight: 364.893 g/mol	logS: -5.63437	SlogP: 3.7619	Reactive groups: 0

Topological Properties
Globularity: 0.13071	Sterimol/B1: 4.31031	Sterimol/B2: 4.32766	Sterimol/B3: 4.89233
Sterimol/B4: 6.99062	Sterimol/L: 16.055

Surface and Volume Properties
Accessible surface: 614.885	Positive charged surface: 404.856	Negative charged surface: 210.028	Volume: 354.25
Hydrophobic surface: 484.586	Hydrophilic surface: 130.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01923342
IBS-ZINC05119049