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ACROSORGANICS-ZINC00396125

MMsINC code: MMs00007513

Type: Neutral
Formula: C₇H₃ClF₂O₂

SMILES:

Clc1cc(F)c(cc1F)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6105 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 192.548 g/mol	logS: -2.67853	SlogP: 2.3164	Reactive groups: 0

Topological Properties
Globularity: 3.63729e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09823	Sterimol/B3: 2.83884
Sterimol/B4: 5.13234	Sterimol/L: 11.0443

Surface and Volume Properties
Accessible surface: 318.683	Positive charged surface: 117.316	Negative charged surface: 201.367	Volume: 140.625
Hydrophobic surface: 226.469	Hydrophilic surface: 92.214

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00007514
ACROSORGANICS-ZINC00396125