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PUBCHEM-ZINC04648800

MMsINC code: MMs03145701

Type: Ionized
Formula: C₇H₂Cl₂FO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6128 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 207.995 g/mol	logS: -3.37829	SlogP: 1.496	Reactive groups: 0

Topological Properties
Globularity: 0.00868188	Sterimol/B1: 2.24301	Sterimol/B2: 2.27566	Sterimol/B3: 3.51792
Sterimol/B4: 5.9463	Sterimol/L: 9.32663

Surface and Volume Properties
Accessible surface: 337.129	Positive charged surface: 76.2457	Negative charged surface: 260.883	Volume: 147.5
Hydrophobic surface: 249.974	Hydrophilic surface: 87.155

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:

MMs03145700
PUBCHEM-ZINC04648800