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MMsINC code: MMs00698537

Type: Ionized
Formula: C₂₄H₂₈Cl₂NO₃+

SMILES:

Clc1cc(Cl)ccc1C1=COc2c(ccc(O)c2C[NH+](CC(C)C)CC(C)C)C1=O

InChI:

InChI=1/C24H27Cl2NO3/c1-14(2)10-27(11-15(3)4)12-19-22(28)8-7-18-23(29)20(13-30-24(18)19)17-6-5-16(25)9-21(17)26/h5-9,13-15,28H,10-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7113 kcal/mol

Physical Properties
Molecular Weight: 449.398 g/mol	logS: -6.67447	SlogP: 5.2785	Reactive groups: 1

Topological Properties
Globularity: 0.269906	Sterimol/B1: 2.22935	Sterimol/B2: 4.98261	Sterimol/B3: 7.02744
Sterimol/B4: 7.19859	Sterimol/L: 16.4048

Surface and Volume Properties
Accessible surface: 678.183	Positive charged surface: 382.129	Negative charged surface: 296.054	Volume: 429.25
Hydrophobic surface: 535.87	Hydrophilic surface: 142.313

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

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

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Parent related molecule:

MMs00698536
CHEMBRIDGE-ZINC01808391