MMsINC Database Search


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MMsINC code: MMs03417752

Type: Neutral
Formula: C₁₂H₉ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCC=C)C(F)(F)F)=O)cc1

InChI:

InChI=1/C12H9ClF3NO3/c1-2-5-19-11(12(14,15)16)8-6-7(13)3-4-9(8)17-10(18)20-11/h2-4,6H,1,5H2,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4087 kcal/mol

Physical Properties
Molecular Weight: 307.655 g/mol	logS: -4.2983	SlogP: 4.5512	Reactive groups: 0

Topological Properties
Globularity: 0.25024	Sterimol/B1: 2.34593	Sterimol/B2: 5.34628	Sterimol/B3: 5.62336
Sterimol/B4: 5.65695	Sterimol/L: 11.9593

Surface and Volume Properties
Accessible surface: 464.577	Positive charged surface: 169.795	Negative charged surface: 294.782	Volume: 234.625
Hydrophobic surface: 235.398	Hydrophilic surface: 229.179

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.