MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03801740

Type: Neutral
Formula: C₁₇H₈ClF₃N₂O₄

SMILES:

Clc1cc2c(NC(OC2(C#Cc2ccccc2[N+](=O)[O-])C(F)(F)F)=O)cc1

InChI:

InChI=1/C17H8ClF3N2O4/c18-11-5-6-13-12(9-11)16(17(19,20)21,27-15(24)22-13)8-7-10-3-1-2-4-14(10)23(25)26/h1-6,9H,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0089 kcal/mol

Physical Properties
Molecular Weight: 396.708 g/mol	logS: -7.08984	SlogP: 5.35101	Reactive groups: 0

Topological Properties
Globularity: 0.0641944	Sterimol/B1: 2.81236	Sterimol/B2: 4.10917	Sterimol/B3: 4.47441
Sterimol/B4: 7.00838	Sterimol/L: 14.5176

Surface and Volume Properties
Accessible surface: 552.316	Positive charged surface: 180.078	Negative charged surface: 372.238	Volume: 299.25
Hydrophobic surface: 328.283	Hydrophilic surface: 224.033

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.