MMsINC Database Search


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MMsINC code: MMs01532973

Type: Neutral
Formula: C₉H₈Cl₂O₂

SMILES:

Clc1ccc(Cl)cc1OCC1OC1

InChI:

InChI=1/C9H8Cl2O2/c10-6-1-2-8(11)9(3-6)13-5-7-4-12-7/h1-3,7H,4-5H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4019 kcal/mol

Physical Properties
Molecular Weight: 219.067 g/mol	logS: -3.19532	SlogP: 2.771	Reactive groups: 1

Topological Properties
Globularity: 0.0201647	Sterimol/B1: 2.34218	Sterimol/B2: 2.9556	Sterimol/B3: 4.65991
Sterimol/B4: 5.5486	Sterimol/L: 12.4065

Surface and Volume Properties
Accessible surface: 406.335	Positive charged surface: 156.942	Negative charged surface: 249.394	Volume: 183.375
Hydrophobic surface: 373.274	Hydrophilic surface: 33.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.