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PUBCHEM-ZINC04648800

MMsINC code: MMs03145700

Type: Neutral
Formula: C₇H₃Cl₂FO₂

SMILES:

Clc1cc(Cl)cc(C(O)=O)c1F

InChI:

InChI=1/C7H3Cl2FO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8532 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 209.003 g/mol	logS: -3.11784	SlogP: 2.8307	Reactive groups: 0

Topological Properties
Globularity: 2.55201e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09828	Sterimol/B3: 3.82548
Sterimol/B4: 5.61432	Sterimol/L: 9.88416

Surface and Volume Properties
Accessible surface: 338.725	Positive charged surface: 105.491	Negative charged surface: 233.234	Volume: 150.25
Hydrophobic surface: 246.476	Hydrophilic surface: 92.249

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

MMs03145701
PUBCHEM-ZINC04648800