MMsINC Database Search


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MMsINC code: MMs01707881

Type: Neutral
Formula: C₁₈H₁₃ClF₃N₂O+

SMILES:

Clc1ccc(cc1NC(=O)C[n+]1cc2c(cccc2)cc1)C(F)(F)F

InChI:

InChI=1/C18H12ClF3N2O/c19-15-6-5-14(18(20,21)22)9-16(15)23-17(25)11-24-8-7-12-3-1-2-4-13(12)10-24/h1-10H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.872 kcal/mol

Physical Properties
Molecular Weight: 365.762 g/mol	logS: -5.66151	SlogP: 5.0161	Reactive groups: 0

Topological Properties
Globularity: 0.0744594	Sterimol/B1: 3.53974	Sterimol/B2: 3.70761	Sterimol/B3: 4.16243
Sterimol/B4: 6.42031	Sterimol/L: 16.0561

Surface and Volume Properties
Accessible surface: 582.776	Positive charged surface: 260.623	Negative charged surface: 311.333	Volume: 305.125
Hydrophobic surface: 418.165	Hydrophilic surface: 164.611

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