MMsINC Database Search


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MMsINC code: MMs00042822

Type: Neutral
Formula: C₉H₇ClF₃NO

SMILES:

Clc1cc(ccc1NC(=O)C)C(F)(F)F

InChI:

InChI=1/C9H7ClF3NO/c1-5(15)14-8-3-2-6(4-7(8)10)9(11,12)13/h2-4H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5622 kcal/mol

Physical Properties
Molecular Weight: 237.608 g/mol	logS: -3.38517	SlogP: 3.6287	Reactive groups: 0

Topological Properties
Globularity: 0.0317406	Sterimol/B1: 2.40129	Sterimol/B2: 2.80556	Sterimol/B3: 3.46351
Sterimol/B4: 5.21696	Sterimol/L: 12.0273

Surface and Volume Properties
Accessible surface: 391.727	Positive charged surface: 141.035	Negative charged surface: 250.692	Volume: 182
Hydrophobic surface: 244.059	Hydrophilic surface: 147.668

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.