MMsINC Database Search


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MMsINC code: MMs02379513

Type: Neutral
Formula: C₉H₇Cl₃O₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC1OC1

InChI:

InChI=1/C9H7Cl3O2/c10-6-1-8(12)9(2-7(6)11)14-4-5-3-13-5/h1-2,5H,3-4H2/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2089 kcal/mol

Physical Properties
Molecular Weight: 253.512 g/mol	logS: -3.92961	SlogP: 3.4244	Reactive groups: 1

Topological Properties
Globularity: 0.0194915	Sterimol/B1: 2.35632	Sterimol/B2: 2.94021	Sterimol/B3: 4.16891
Sterimol/B4: 6.02692	Sterimol/L: 13.5975

Surface and Volume Properties
Accessible surface: 427.417	Positive charged surface: 140.724	Negative charged surface: 286.693	Volume: 197.75
Hydrophobic surface: 394.292	Hydrophilic surface: 33.125

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.