MMsINC Database Search


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MMsINC code: MMs02755357

Type: Neutral
Formula: C₁₂H₁₃ClF₃NO

SMILES:

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

InChI:

InChI=1/C12H13ClF3NO/c1-3-7(2)11(18)17-10-5-4-8(13)6-9(10)12(14,15)16/h4-7H,3H2,1-2H3,(H,17,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3348 kcal/mol

Physical Properties
Molecular Weight: 279.689 g/mol	logS: -4.30393	SlogP: 4.6549	Reactive groups: 0

Topological Properties
Globularity: 0.0730368	Sterimol/B1: 2.37751	Sterimol/B2: 4.14797	Sterimol/B3: 4.31577
Sterimol/B4: 4.53631	Sterimol/L: 14.5583

Surface and Volume Properties
Accessible surface: 465.179	Positive charged surface: 197.29	Negative charged surface: 267.889	Volume: 235
Hydrophobic surface: 310.297	Hydrophilic surface: 154.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.