MMsINC Database Search


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MMsINC code: MMs00629194

Type: Neutral
Formula: C₁₆H₁₄ClF₂NO₂

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ccc(F)cc2F)C)cc1

InChI:

InChI=1/C16H14ClF2NO2/c1-9-7-11(17)3-6-15(9)22-10(2)16(21)20-14-5-4-12(18)8-13(14)19/h3-8,10H,1-2H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.217 kcal/mol

Physical Properties
Molecular Weight: 325.742 g/mol	logS: -5.24362	SlogP: 4.33262	Reactive groups: 0

Topological Properties
Globularity: 0.0641591	Sterimol/B1: 2.2587	Sterimol/B2: 2.81915	Sterimol/B3: 4.89794
Sterimol/B4: 6.35045	Sterimol/L: 17.1488

Surface and Volume Properties
Accessible surface: 548.485	Positive charged surface: 257.886	Negative charged surface: 290.599	Volume: 281.25
Hydrophobic surface: 497.014	Hydrophilic surface: 51.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.