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MMsINC code: MMs02125683

Type: Neutral
Formula: C₂₁H₂₁ClFNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0012 kcal/mol

Physical Properties
Molecular Weight: 373.855 g/mol	logS: -4.99568	SlogP: 5.71019	Reactive groups: 0

Topological Properties
Globularity: 0.200439	Sterimol/B1: 2.13544	Sterimol/B2: 4.8655	Sterimol/B3: 5.81533
Sterimol/B4: 7.97659	Sterimol/L: 13.8645

Surface and Volume Properties
Accessible surface: 580.2	Positive charged surface: 276.33	Negative charged surface: 299.49	Volume: 347.875
Hydrophobic surface: 465.477	Hydrophilic surface: 114.723

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02125684
LOPAC-ZINC02526554