MMsINC Database Search


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MMsINC code: MMs02324572

Type: Ionized
Formula: C₂₀H₂₃ClNO+

SMILES:

Clc1ccccc1\C=C\C[NH+]1CCC(O)(CC1)c1ccccc1

InChI:

InChI=1/C20H22ClNO/c21-19-11-5-4-7-17(19)8-6-14-22-15-12-20(23,13-16-22)18-9-2-1-3-10-18/h1-11,23H,12-16H2/p+1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9075 kcal/mol

Physical Properties
Molecular Weight: 328.863 g/mol	logS: -4.58979	SlogP: 3.2312	Reactive groups: 0

Topological Properties
Globularity: 0.0458169	Sterimol/B1: 2.44096	Sterimol/B2: 3.3296	Sterimol/B3: 4.40892
Sterimol/B4: 5.84008	Sterimol/L: 18.4144

Surface and Volume Properties
Accessible surface: 606.138	Positive charged surface: 369.961	Negative charged surface: 236.177	Volume: 335.125
Hydrophobic surface: 546.487	Hydrophilic surface: 59.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02324571
NCID-ZINC01692969