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MMsINC code: MMs02669031

Type: Ionized
Formula: C₁₉H₂₂ClFNO₂+

SMILES:

Clc1ccc(cc1)C1(O)CC[NH+](CC1)CC(O)c1ccc(F)cc1

InChI:

InChI=1/C19H21ClFNO2/c20-16-5-3-15(4-6-16)19(24)9-11-22(12-10-19)13-18(23)14-1-7-17(21)8-2-14/h1-8,18,23-24H,9-13H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8233 kcal/mol

Physical Properties
Molecular Weight: 350.841 g/mol	logS: -4.17641	SlogP: 2.486	Reactive groups: 0

Topological Properties
Globularity: 0.0570616	Sterimol/B1: 2.5239	Sterimol/B2: 3.12425	Sterimol/B3: 4.30584
Sterimol/B4: 5.15337	Sterimol/L: 19.8232

Surface and Volume Properties
Accessible surface: 599.485	Positive charged surface: 347.195	Negative charged surface: 252.29	Volume: 329.875
Hydrophobic surface: 521.262	Hydrophilic surface: 78.223

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02669030
PUBCHEM-ZINC00384472