MMsINC Database Search


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MMsINC code: MMs02319803

Type: Ionized
Formula: C₈H₅Cl₂O₃-

SMILES:

Clc1cc(ccc1Cl)C(O)C(=O)[O-]

InChI:

InChI=1/C8H6Cl2O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,11H,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.064 kcal/mol

Physical Properties
Molecular Weight: 220.031 g/mol	logS: -2.88077	SlogP: 0.8722	Reactive groups: 0

Topological Properties
Globularity: 0.0878631	Sterimol/B1: 2.4579	Sterimol/B2: 2.57576	Sterimol/B3: 3.57087
Sterimol/B4: 6.08312	Sterimol/L: 11.4086

Surface and Volume Properties
Accessible surface: 360.285	Positive charged surface: 113.074	Negative charged surface: 247.211	Volume: 168.875
Hydrophobic surface: 242.469	Hydrophilic surface: 117.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02319802
NCID-ZINC01687085