MMsINC Database Search


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MMsINC code: MMs03693048

Type: Neutral
Formula: C₁₃H₁₃ClF₃NO₂

SMILES:

Clc1cc2c(NC(OC2(CCCC)C(F)(F)F)=O)cc1

InChI:

InChI=1/C13H13ClF3NO2/c1-2-3-6-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)20-12/h4-5,7H,2-3,6H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0534 kcal/mol

Physical Properties
Molecular Weight: 307.699 g/mol	logS: -5.16289	SlogP: 5.5813	Reactive groups: 0

Topological Properties
Globularity: 0.28261	Sterimol/B1: 2.75822	Sterimol/B2: 4.989	Sterimol/B3: 5.30921
Sterimol/B4: 5.61595	Sterimol/L: 11.5736

Surface and Volume Properties
Accessible surface: 472.909	Positive charged surface: 209.134	Negative charged surface: 263.774	Volume: 246.625
Hydrophobic surface: 289.991	Hydrophilic surface: 182.918

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.