MMsINC Database Search


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

MMsINC code: MMs02613224

Type: Neutral
Formula: C₁₄H₉ClF₃NO₃

SMILES:

Clc1cc(cnc1Oc1ccccc1C(OC)=O)C(F)(F)F

InChI:

InChI=1/C14H9ClF3NO3/c1-21-13(20)9-4-2-3-5-11(9)22-12-10(15)6-8(7-19-12)14(16,17)18/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5564 kcal/mol

Physical Properties
Molecular Weight: 331.677 g/mol	logS: -4.39328	SlogP: 4.6442	Reactive groups: 0

Topological Properties
Globularity: 0.163407	Sterimol/B1: 2.11647	Sterimol/B2: 3.35777	Sterimol/B3: 5.60696
Sterimol/B4: 8.9663	Sterimol/L: 13.0184

Surface and Volume Properties
Accessible surface: 515.326	Positive charged surface: 253.274	Negative charged surface: 262.051	Volume: 260
Hydrophobic surface: 385.884	Hydrophilic surface: 129.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.