MMsINC Database Search


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MMsINC code: MMs00005427

Type: Ionized
Formula: C₈H₅Cl₂O₂-

SMILES:

Clc1cc(Cl)ccc1CC(=O)[O-]

InChI:

InChI=1/C8H6Cl2O2/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)=26.5091 kcal/mol

Physical Properties
Molecular Weight: 204.032 g/mol	logS: -3.14478	SlogP: 1.28577	Reactive groups: 0

Topological Properties
Globularity: 0.0948226	Sterimol/B1: 2.46328	Sterimol/B2: 2.77476	Sterimol/B3: 3.26907
Sterimol/B4: 6.13612	Sterimol/L: 10.8581

Surface and Volume Properties
Accessible surface: 350.355	Positive charged surface: 106.948	Negative charged surface: 243.407	Volume: 163.125
Hydrophobic surface: 266.334	Hydrophilic surface: 84.021

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:

MMs00005426
ACROSORGANICS-ZINC00156490