MMsINC Database Search


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MMsINC code: MMs02678270

Type: Neutral
Formula: C₁₀H₁₀Cl₂O₃

SMILES:

Clc1c(OCC(OCC)=O)cccc1Cl

InChI:

InChI=1/C10H10Cl2O3/c1-2-14-9(13)6-15-8-5-3-4-7(11)10(8)12/h3-5H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4584 kcal/mol

Physical Properties
Molecular Weight: 249.093 g/mol	logS: -3.63922	SlogP: 2.9353	Reactive groups: 1

Topological Properties
Globularity: 0.0139334	Sterimol/B1: 2.37621	Sterimol/B2: 2.37649	Sterimol/B3: 3.52138
Sterimol/B4: 5.49916	Sterimol/L: 15.36

Surface and Volume Properties
Accessible surface: 461.095	Positive charged surface: 231.811	Negative charged surface: 229.284	Volume: 210
Hydrophobic surface: 391.097	Hydrophilic surface: 69.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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.