MMsINC Database Search


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MMsINC code: MMs02674726

Type: Neutral
Formula: C₁₅H₁₂ClF₂NO₂

SMILES:

Clc1cc(C)c(OC(=O)Nc2ccc(F)cc2F)c(c1)C

InChI:

InChI=1/C15H12ClF2NO2/c1-8-5-10(16)6-9(2)14(8)21-15(20)19-13-4-3-11(17)7-12(13)18/h3-7H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5042 kcal/mol

Physical Properties
Molecular Weight: 311.715 g/mol	logS: -5.04131	SlogP: 4.84594	Reactive groups: 0

Topological Properties
Globularity: 0.10442	Sterimol/B1: 2.20332	Sterimol/B2: 2.35277	Sterimol/B3: 4.90847
Sterimol/B4: 6.89615	Sterimol/L: 15.5824

Surface and Volume Properties
Accessible surface: 515.39	Positive charged surface: 232.485	Negative charged surface: 282.905	Volume: 265.375
Hydrophobic surface: 478.552	Hydrophilic surface: 36.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.