MMsINC Database Search


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MMsINC code: MMs00050609

Type: Neutral
Formula: C₁₂H₁₄Cl₂FNO

SMILES:

Clc1cc(ccc1F)CNC(=O)C(CCl)(C)C

InChI:

InChI=1/C12H14Cl2FNO/c1-12(2,7-13)11(17)16-6-8-3-4-10(15)9(14)5-8/h3-5H,6-7H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3499 kcal/mol

Physical Properties
Molecular Weight: 278.154 g/mol	logS: -3.61102	SlogP: 3.6267	Reactive groups: 1

Topological Properties
Globularity: 0.121935	Sterimol/B1: 2.37064	Sterimol/B2: 3.38268	Sterimol/B3: 4.7161
Sterimol/B4: 5.02922	Sterimol/L: 14.6453

Surface and Volume Properties
Accessible surface: 483.353	Positive charged surface: 224.464	Negative charged surface: 258.889	Volume: 244
Hydrophobic surface: 356.45	Hydrophilic surface: 126.903

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.