MMsINC Database Search


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MMsINC code: MMs03513012

Type: Neutral
Formula: C₁₀H₁₀Cl₂O₃

SMILES:

Clc1cc(OCC(OCC)=O)ccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1778 kcal/mol

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

Topological Properties
Globularity: 0.0137839	Sterimol/B1: 2.37546	Sterimol/B2: 2.37657	Sterimol/B3: 4.44557
Sterimol/B4: 4.54094	Sterimol/L: 15.9574

Surface and Volume Properties
Accessible surface: 456.46	Positive charged surface: 221.65	Negative charged surface: 234.809	Volume: 210
Hydrophobic surface: 382.146	Hydrophilic surface: 74.314

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.