MMsINC Database Search


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MMsINC code: MMs02543514

Type: Ionized
Formula: C₈H₅ClFO₂-

SMILES:

Clc1cc(F)c(cc1)CC(=O)[O-]

InChI:

InChI=1/C8H6ClFO2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3959 kcal/mol

Physical Properties
Molecular Weight: 187.577 g/mol	logS: -2.70547	SlogP: 0.77147	Reactive groups: 0

Topological Properties
Globularity: 0.0902393	Sterimol/B1: 2.47778	Sterimol/B2: 2.87005	Sterimol/B3: 3.42285
Sterimol/B4: 5.25514	Sterimol/L: 10.906

Surface and Volume Properties
Accessible surface: 338.871	Positive charged surface: 116.912	Negative charged surface: 221.959	Volume: 150.375
Hydrophobic surface: 252.767	Hydrophilic surface: 86.104

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

search links for this molecule:

Parent related molecule:

MMs02543513
OAKWOOD-ZINC02384164