MMsINC Database Search


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MMsINC code: MMs02103338

Type: Neutral
Formula: C₁₄H₉ClF₃NO₂

SMILES:

Clc1cc(cnc1Oc1cc(ccc1)C(=O)C)C(F)(F)F

InChI:

InChI=1/C14H9ClF3NO2/c1-8(20)9-3-2-4-11(5-9)21-13-12(15)6-10(7-19-13)14(16,17)18/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1668 kcal/mol

Physical Properties
Molecular Weight: 315.678 g/mol	logS: -4.32382	SlogP: 5.0602	Reactive groups: 0

Topological Properties
Globularity: 0.0893674	Sterimol/B1: 2.40468	Sterimol/B2: 3.72452	Sterimol/B3: 3.99961
Sterimol/B4: 6.26784	Sterimol/L: 14.3537

Surface and Volume Properties
Accessible surface: 504.535	Positive charged surface: 206.48	Negative charged surface: 298.055	Volume: 250.875
Hydrophobic surface: 351.142	Hydrophilic surface: 153.393

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