MMsINC Database Search


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MMsINC code: MMs02688017

Type: Neutral
Formula: C₁₄H₁₁ClF₃NO

SMILES:

Clc1ccc(Oc2ncc(cc2)C(F)(F)F)cc1CC

InChI:

InChI=1/C14H11ClF3NO/c1-2-9-7-11(4-5-12(9)15)20-13-6-3-10(8-19-13)14(16,17)18/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3398 kcal/mol

Physical Properties
Molecular Weight: 301.695 g/mol	logS: -4.68724	SlogP: 5.41997	Reactive groups: 0

Topological Properties
Globularity: 0.105063	Sterimol/B1: 2.45825	Sterimol/B2: 3.01868	Sterimol/B3: 4.70504
Sterimol/B4: 6.23025	Sterimol/L: 14.2431

Surface and Volume Properties
Accessible surface: 497.413	Positive charged surface: 224.955	Negative charged surface: 272.458	Volume: 250.75
Hydrophobic surface: 364.31	Hydrophilic surface: 133.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.