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CHEMBLOCK-ZINC04581059

MMsINC code: MMs00559440

Type: Ionized
Formula: C₁₈H₁₄ClF₃NO₄-

SMILES:

Clc1ccc(cc1)CC(CC(=O)[O-])C(=O)Nc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C18H15ClF3NO4/c19-13-3-1-11(2-4-13)9-12(10-16(24)25)17(26)23-14-5-7-15(8-6-14)27-18(20,21)22/h1-8,12H,9-10H2,(H,23,26)(H,24,25)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9821 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.76 g/mol	logS: -5.23465	SlogP: 3.59587	Reactive groups: 0

Topological Properties
Globularity: 0.0466333	Sterimol/B1: 2.48183	Sterimol/B2: 2.74482	Sterimol/B3: 4.32126
Sterimol/B4: 6.7439	Sterimol/L: 20.0415

Surface and Volume Properties
Accessible surface: 598.439	Positive charged surface: 228.005	Negative charged surface: 370.434	Volume: 326.5
Hydrophobic surface: 388.598	Hydrophilic surface: 209.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00559439
CHEMBLOCK-ZINC04581059