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MMsINC code: MMs01569466

Type: Ionized
Formula: C₁₉H₂₇ClNO+

SMILES:

Clc1ccc(cc1)C(O)(C[NH2+]C12CC3CC(C1)CC(C2)C3)C

InChI:

InChI=1/C19H26ClNO/c1-18(22,16-2-4-17(20)5-3-16)12-21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,21-22H,6-12H2,1H3/p+1/t13-,14+,15-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7988 kcal/mol

Physical Properties
Molecular Weight: 320.884 g/mol	logS: -4.78643	SlogP: 3.3912	Reactive groups: 0

Topological Properties
Globularity: 0.115491	Sterimol/B1: 2.16329	Sterimol/B2: 2.7346	Sterimol/B3: 4.89591
Sterimol/B4: 6.61996	Sterimol/L: 16.1897

Surface and Volume Properties
Accessible surface: 554.44	Positive charged surface: 367.531	Negative charged surface: 186.909	Volume: 321
Hydrophobic surface: 503.829	Hydrophilic surface: 50.611

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

MMs01569465
ENAMINE-ZINC04949340