MMsINC Database Search


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MMsINC code: MMs01528524

Type: Neutral
Formula: C₁₀H₈ClF₃N₂O₃

SMILES:

ClC(C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)C

InChI:

InChI=1/C10H8ClF3N2O3/c1-5(11)9(17)15-8-3-2-6(16(18)19)4-7(8)10(12,13)14/h2-5H,1H3,(H,15,17)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2488 kcal/mol

Physical Properties
Molecular Weight: 296.632 g/mol	logS: -4.52624	SlogP: 3.9108	Reactive groups: 0

Topological Properties
Globularity: 0.0385739	Sterimol/B1: 2.44515	Sterimol/B2: 3.3885	Sterimol/B3: 4.12546
Sterimol/B4: 5.61003	Sterimol/L: 13.8589

Surface and Volume Properties
Accessible surface: 449.268	Positive charged surface: 135.607	Negative charged surface: 313.66	Volume: 217.875
Hydrophobic surface: 166.423	Hydrophilic surface: 282.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.