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MMsINC code: MMs02125684

Type: Ionized
Formula: C₂₁H₂₀ClFNO₂-

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(F)cc2)c(C)c1CC(C(=O)[O-])(C)C

InChI:

InChI=1/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0042 kcal/mol

Physical Properties
Molecular Weight: 372.847 g/mol	logS: -5.25613	SlogP: 4.37549	Reactive groups: 0

Topological Properties
Globularity: 0.248275	Sterimol/B1: 2.24005	Sterimol/B2: 5.87569	Sterimol/B3: 6.02339
Sterimol/B4: 7.12973	Sterimol/L: 13.7901

Surface and Volume Properties
Accessible surface: 584.504	Positive charged surface: 272.804	Negative charged surface: 307.452	Volume: 350.375
Hydrophobic surface: 484.797	Hydrophilic surface: 99.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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

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Parent related molecule:

MMs02125683
LOPAC-ZINC02526554