MMsINC Database Search


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MMsINC code: MMs02282288

Type: Neutral
Formula: C₁₁H₁₂ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)NCCC)C(F)(F)F

InChI:

InChI=1/C11H12ClF3N2O/c1-2-5-16-10(18)17-9-6-7(11(13,14)15)3-4-8(9)12/h3-4,6H,2,5H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9509 kcal/mol

Physical Properties
Molecular Weight: 280.677 g/mol	logS: -3.74801	SlogP: 4.2018	Reactive groups: 0

Topological Properties
Globularity: 0.0232076	Sterimol/B1: 2.56387	Sterimol/B2: 2.89812	Sterimol/B3: 3.68692
Sterimol/B4: 6.32725	Sterimol/L: 14.7634

Surface and Volume Properties
Accessible surface: 479.079	Positive charged surface: 225.014	Negative charged surface: 254.065	Volume: 226.5
Hydrophobic surface: 293.432	Hydrophilic surface: 185.647

Pharmacophoric Properties
Hydrogen bond donors: 2	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.