MMsINC Database Search


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MMsINC code: MMs00186207

Type: Neutral
Formula: C₁₄H₈ClF₃N₂O₃

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C14H8ClF3N2O3/c15-9-4-5-11(12(7-9)20(22)23)13(21)19-10-3-1-2-8(6-10)14(16,17)18/h1-7H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2848 kcal/mol

Physical Properties
Molecular Weight: 344.676 g/mol	logS: -5.93594	SlogP: 4.8308	Reactive groups: 0

Topological Properties
Globularity: 0.107934	Sterimol/B1: 2.24519	Sterimol/B2: 3.41189	Sterimol/B3: 4.91505
Sterimol/B4: 5.58443	Sterimol/L: 16.1542

Surface and Volume Properties
Accessible surface: 510.913	Positive charged surface: 156.852	Negative charged surface: 354.061	Volume: 259.5
Hydrophobic surface: 310.543	Hydrophilic surface: 200.37

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.