MMsINC Database Search


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MMsINC code: MMs03512647

Type: Neutral
Formula: C₁₃H₁₅ClFNO

SMILES:

Clc1cccc(F)c1\C=C\C(=O)N(CC)CC

InChI:

InChI=1/C13H15ClFNO/c1-3-16(4-2)13(17)9-8-10-11(14)6-5-7-12(10)15/h5-9H,3-4H2,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.788 kcal/mol

Physical Properties
Molecular Weight: 255.72 g/mol	logS: -3.61453	SlogP: 3.3607	Reactive groups: 0

Topological Properties
Globularity: 0.110566	Sterimol/B1: 2.39672	Sterimol/B2: 2.54036	Sterimol/B3: 5.50384
Sterimol/B4: 5.95092	Sterimol/L: 14.2739

Surface and Volume Properties
Accessible surface: 468.725	Positive charged surface: 260.424	Negative charged surface: 208.301	Volume: 240.5
Hydrophobic surface: 396.578	Hydrophilic surface: 72.147

Pharmacophoric Properties
Hydrogen bond donors: 0	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.