MMsINC Database Search


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MMsINC code: MMs01073067

Type: Ionized
Formula: C₈H₅Cl₂O₃-

SMILES:

Clc1cccc(Cl)c1OCC(=O)[O-]

InChI:

InChI=1/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0386 kcal/mol

Physical Properties
Molecular Weight: 220.031 g/mol	logS: -3.16013	SlogP: 1.1221	Reactive groups: 0

Topological Properties
Globularity: 0.0384174	Sterimol/B1: 2.32369	Sterimol/B2: 2.7628	Sterimol/B3: 4.77776
Sterimol/B4: 4.77899	Sterimol/L: 11.242

Surface and Volume Properties
Accessible surface: 371.551	Positive charged surface: 125.1	Negative charged surface: 246.451	Volume: 171.75
Hydrophobic surface: 271.41	Hydrophilic surface: 100.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01073066
CHEMSTAR-ZINC00123600