MMsINC Database Search


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MMsINC code: MMs00043057

Type: Neutral
Formula: C₈H₆Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OC)C(O)=O

InChI:

InChI=1/C8H6Cl2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8862 kcal/mol

Physical Properties
Molecular Weight: 221.039 g/mol	logS: -2.87324	SlogP: 2.7002	Reactive groups: 0

Topological Properties
Globularity: 0.034616	Sterimol/B1: 2.09632	Sterimol/B2: 3.05886	Sterimol/B3: 4.60652
Sterimol/B4: 4.88357	Sterimol/L: 11.8815

Surface and Volume Properties
Accessible surface: 375.293	Positive charged surface: 171.567	Negative charged surface: 203.726	Volume: 171.25
Hydrophobic surface: 269.701	Hydrophilic surface: 105.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00043058
APOLLO-ZINC00123150