MMsINC Database Search


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MMsINC code: MMs01479035

Type: Neutral
Formula: C₁₃H₁₃Cl₂NO₆

SMILES:

Clc1cc(Cl)ccc1OCC(OCC(=O)NC(OCC)=O)=O

InChI:

InChI=1/C13H13Cl2NO6/c1-2-20-13(19)16-11(17)6-22-12(18)7-21-10-4-3-8(14)5-9(10)15/h3-5H,2,6-7H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1943 kcal/mol

Physical Properties
Molecular Weight: 350.154 g/mol	logS: -4.27592	SlogP: 2.1881	Reactive groups: 1

Topological Properties
Globularity: 0.0059363	Sterimol/B1: 2.37656	Sterimol/B2: 2.37659	Sterimol/B3: 4.21495
Sterimol/B4: 4.86024	Sterimol/L: 21.7191

Surface and Volume Properties
Accessible surface: 593.199	Positive charged surface: 308.945	Negative charged surface: 284.254	Volume: 284.625
Hydrophobic surface: 424.973	Hydrophilic surface: 168.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.