MMsINC Database Search


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MMsINC code: MMs00447159

Type: Ionized
Formula: C₂₀H₂₃ClNO+

SMILES:

Clc1ccc(cc1)C(O)(C1C2CC[NH+](C1)CC2)c1ccccc1

InChI:

InChI=1/C20H22ClNO/c21-18-8-6-17(7-9-18)20(23,16-4-2-1-3-5-16)19-14-22-12-10-15(19)11-13-22/h1-9,15,19,23H,10-14H2/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4679 kcal/mol

Physical Properties
Molecular Weight: 328.863 g/mol	logS: -4.38547	SlogP: 2.8121	Reactive groups: 0

Topological Properties
Globularity: 0.259218	Sterimol/B1: 2.48671	Sterimol/B2: 3.46208	Sterimol/B3: 4.40562
Sterimol/B4: 9.85707	Sterimol/L: 13.466

Surface and Volume Properties
Accessible surface: 548.981	Positive charged surface: 350.241	Negative charged surface: 198.74	Volume: 327
Hydrophobic surface: 494.781	Hydrophilic surface: 54.2

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

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Parent related molecule:

MMs00447158
AURORAFEINCHEMIE-ZINC00499787