MMsINC Database Search


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MMsINC code: MMs00610480

Type: Neutral
Formula: C₁₆H₁₄Cl₂FNO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1cc(F)ccc1C)C

InChI:

InChI=1/C16H14Cl2FNO2/c1-9-3-5-12(19)8-14(9)20-16(21)10(2)22-15-6-4-11(17)7-13(15)18/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)=89.1525 kcal/mol

Physical Properties
Molecular Weight: 342.197 g/mol	logS: -5.68293	SlogP: 4.84692	Reactive groups: 0

Topological Properties
Globularity: 0.0521152	Sterimol/B1: 1.969	Sterimol/B2: 3.44494	Sterimol/B3: 3.98018
Sterimol/B4: 7.11673	Sterimol/L: 16.8785

Surface and Volume Properties
Accessible surface: 562.521	Positive charged surface: 239.422	Negative charged surface: 323.099	Volume: 294.375
Hydrophobic surface: 511.122	Hydrophilic surface: 51.399

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.