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NCID-ZINC01732077

MMsINC code: MMs02354836

Type: Neutral
Formula: C₇H₃Cl₂FO₂

SMILES:

Clc1c(cc(Cl)cc1F)C(O)=O

InChI:

InChI=1/C7H3Cl2FO2/c8-3-1-4(7(11)12)6(9)5(10)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)=23.8575 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: 2.89035e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09838	Sterimol/B3: 3.69808
Sterimol/B4: 6.01937	Sterimol/L: 9.823

Surface and Volume Properties
Accessible surface: 334.937	Positive charged surface: 108.525	Negative charged surface: 226.412	Volume: 151.875
Hydrophobic surface: 249.189	Hydrophilic surface: 85.748

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

MMs02354837
NCID-ZINC01732077