MMsINC Database Search


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MMsINC code: MMs01557895

Type: Neutral
Formula: C₂₀H₂₀ClF₂NO₃

SMILES:

Clc1cc(F)c(F)cc1C(OC(C(=O)NC(CCc1ccccc1)C)C)=O

InChI:

InChI=1/C20H20ClF2NO3/c1-12(8-9-14-6-4-3-5-7-14)24-19(25)13(2)27-20(26)15-10-17(22)18(23)11-16(15)21/h3-7,10-13H,8-9H2,1-2H3,(H,24,25)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2314 kcal/mol

Physical Properties
Molecular Weight: 395.833 g/mol	logS: -5.94899	SlogP: 4.30097	Reactive groups: 0

Topological Properties
Globularity: 0.0775469	Sterimol/B1: 2.04052	Sterimol/B2: 4.04223	Sterimol/B3: 4.31666
Sterimol/B4: 8.47196	Sterimol/L: 19.7182

Surface and Volume Properties
Accessible surface: 667.336	Positive charged surface: 339.93	Negative charged surface: 327.406	Volume: 356.25
Hydrophobic surface: 576.752	Hydrophilic surface: 90.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.