MMsINC Database Search


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MMsINC code: MMs02254732

Type: Neutral
Formula: C₁₀H₁₀Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCC(OCCO)=O

InChI:

InChI=1/C10H10Cl2O4/c11-7-1-2-9(8(12)5-7)16-6-10(14)15-4-3-13/h1-2,5,13H,3-4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0449 kcal/mol

Physical Properties
Molecular Weight: 265.092 g/mol	logS: -3.10947	SlogP: 1.9077	Reactive groups: 1

Topological Properties
Globularity: 0.0173636	Sterimol/B1: 2.49387	Sterimol/B2: 2.54784	Sterimol/B3: 2.81976
Sterimol/B4: 6.47861	Sterimol/L: 15.8919

Surface and Volume Properties
Accessible surface: 475.65	Positive charged surface: 245.099	Negative charged surface: 230.551	Volume: 216.875
Hydrophobic surface: 378.142	Hydrophilic surface: 97.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.