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MMsINC code: MMs02524119

Type: Ionized
Formula: C₂₁H₂₆ClFNO₂+

SMILES:

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

InChI:

InChI=1/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.667 kcal/mol

Physical Properties
Molecular Weight: 378.895 g/mol	logS: -4.57995	SlogP: 3.2662	Reactive groups: 0

Topological Properties
Globularity: 0.0417597	Sterimol/B1: 2.38773	Sterimol/B2: 3.57902	Sterimol/B3: 4.37344
Sterimol/B4: 4.67811	Sterimol/L: 22.4022

Surface and Volume Properties
Accessible surface: 664.476	Positive charged surface: 401.151	Negative charged surface: 263.325	Volume: 367
Hydrophobic surface: 574.853	Hydrophilic surface: 89.623

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:

MMs02524118
NIH-ZINC02516030