MMsINC Database Search


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MMsINC code: MMs00048084

Type: Neutral
Formula: C₉H₇ClF₃NO

SMILES:

ClCC(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C9H7ClF3NO/c10-5-8(15)14-7-3-1-6(2-4-7)9(11,12)13/h1-4H,5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9072 kcal/mol

Physical Properties
Molecular Weight: 237.608 g/mol	logS: -3.4088	SlogP: 3.1942	Reactive groups: 1

Topological Properties
Globularity: 0.0326181	Sterimol/B1: 2.48156	Sterimol/B2: 2.49295	Sterimol/B3: 2.98895
Sterimol/B4: 5.07979	Sterimol/L: 12.9685

Surface and Volume Properties
Accessible surface: 401.239	Positive charged surface: 146.969	Negative charged surface: 254.27	Volume: 179.75
Hydrophobic surface: 181.838	Hydrophilic surface: 219.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.