MMsINC Database Search


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MMsINC code: MMs02099259

Type: Neutral
Formula: C₁₀H₉ClF₃NO₂

SMILES:

Clc1cc(cnc1C(OC(=O)C)C)C(F)(F)F

InChI:

InChI=1/C10H9ClF3NO2/c1-5(17-6(2)16)9-8(11)3-7(4-15-9)10(12,13)14/h3-5H,1-2H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2105 kcal/mol

Physical Properties
Molecular Weight: 267.634 g/mol	logS: -2.7868	SlogP: 3.7849	Reactive groups: 0

Topological Properties
Globularity: 0.117871	Sterimol/B1: 2.38754	Sterimol/B2: 2.59891	Sterimol/B3: 5.3013
Sterimol/B4: 5.50541	Sterimol/L: 13.0905

Surface and Volume Properties
Accessible surface: 444.54	Positive charged surface: 185.704	Negative charged surface: 258.836	Volume: 206.375
Hydrophobic surface: 272.428	Hydrophilic surface: 172.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.