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ALFAAESAR-ZINC02574997

MMsINC code: MMs00024045

Type: Ionized
Formula: C₇H₂ClF₂O₂-

SMILES:

Clc1c(F)c(ccc1F)C(=O)[O-]

InChI:

InChI=1/C7H3ClF2O2/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8812 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 191.54 g/mol	logS: -2.93898	SlogP: 0.9817	Reactive groups: 0

Topological Properties
Globularity: 0.00847022	Sterimol/B1: 2.23225	Sterimol/B2: 2.2752	Sterimol/B3: 2.57553
Sterimol/B4: 5.75286	Sterimol/L: 9.56389

Surface and Volume Properties
Accessible surface: 315.649	Positive charged surface: 89.632	Negative charged surface: 226.017	Volume: 135.125
Hydrophobic surface: 228.356	Hydrophilic surface: 87.293

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

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Parent related molecule:

MMs00024044
ALFAAESAR-ZINC02574997