MMsINC Database Search


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MMsINC code: MMs00610479

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1387 kcal/mol

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

Topological Properties
Globularity: 0.0518362	Sterimol/B1: 1.973	Sterimol/B2: 2.5652	Sterimol/B3: 4.41121
Sterimol/B4: 7.41854	Sterimol/L: 17.2526

Surface and Volume Properties
Accessible surface: 566.267	Positive charged surface: 243.088	Negative charged surface: 323.178	Volume: 292.5
Hydrophobic surface: 518.262	Hydrophilic surface: 48.005

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.