MMsINC Database Search


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MMsINC code: MMs00748968

Type: Neutral
Formula: C₁₂H₁₃ClF₃NO

SMILES:

Clc1cc(C(F)(F)F)c(NC(=O)CCCC)cc1

InChI:

InChI=1/C12H13ClF3NO/c1-2-3-4-11(18)17-10-6-5-8(13)7-9(10)12(14,15)16/h5-7H,2-4H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8643 kcal/mol

Physical Properties
Molecular Weight: 279.689 g/mol	logS: -4.61738	SlogP: 4.799	Reactive groups: 0

Topological Properties
Globularity: 0.0336529	Sterimol/B1: 2.53391	Sterimol/B2: 3.27428	Sterimol/B3: 4.13679
Sterimol/B4: 4.7102	Sterimol/L: 15.7487

Surface and Volume Properties
Accessible surface: 478.154	Positive charged surface: 222.168	Negative charged surface: 255.986	Volume: 235
Hydrophobic surface: 334.502	Hydrophilic surface: 143.652

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.