MMsINC Database Search


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MMsINC code: MMs03436143

Type: Neutral
Formula: C₁₃H₁₅ClFNO

SMILES:

Clc1cccc(F)c1\C=C\C(=O)NC(C)(C)C

InChI:

InChI=1/C13H15ClFNO/c1-13(2,3)16-12(17)8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3,(H,16,17)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7569 kcal/mol

Physical Properties
Molecular Weight: 255.72 g/mol	logS: -4.04773	SlogP: 3.407	Reactive groups: 0

Topological Properties
Globularity: 0.058638	Sterimol/B1: 2.6832	Sterimol/B2: 2.91751	Sterimol/B3: 3.96743
Sterimol/B4: 5.71101	Sterimol/L: 14.7872

Surface and Volume Properties
Accessible surface: 473.909	Positive charged surface: 254.34	Negative charged surface: 219.569	Volume: 241.25
Hydrophobic surface: 388.833	Hydrophilic surface: 85.076

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.