MMsINC Database Search


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MMsINC code: MMs01225667

Type: Neutral
Formula: C₈H₆Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1O)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4899 kcal/mol

Physical Properties
Molecular Weight: 221.039 g/mol	logS: -2.87324	SlogP: 2.4856	Reactive groups: 0

Topological Properties
Globularity: 0.015116	Sterimol/B1: 2.35993	Sterimol/B2: 2.38926	Sterimol/B3: 4.67969
Sterimol/B4: 4.75377	Sterimol/L: 11.636

Surface and Volume Properties
Accessible surface: 389.097	Positive charged surface: 185.498	Negative charged surface: 203.599	Volume: 173.25
Hydrophobic surface: 308.294	Hydrophilic surface: 80.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.