MMsINC Database Search


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MMsINC code: MMs01242893

Type: Neutral
Formula: C₉H₈Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1OCC1OC1

InChI:

InChI=1/C9H8Cl2O2/c10-6-1-2-9(8(11)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)=40.0923 kcal/mol

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

Topological Properties
Globularity: 0.019569	Sterimol/B1: 2.34376	Sterimol/B2: 2.54468	Sterimol/B3: 2.95474
Sterimol/B4: 6.46698	Sterimol/L: 13.5816

Surface and Volume Properties
Accessible surface: 404.158	Positive charged surface: 157.037	Negative charged surface: 247.121	Volume: 182.25
Hydrophobic surface: 373.654	Hydrophilic surface: 30.504

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.