MMsINC Database Search


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MMsINC code: MMs01479017

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₅

SMILES:

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

InChI:

InChI=1/C13H15Cl2NO5/c1-19-5-4-16-12(17)7-21-13(18)8-20-11-3-2-9(14)6-10(11)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6185 kcal/mol

Physical Properties
Molecular Weight: 336.171 g/mol	logS: -3.62722	SlogP: 1.678	Reactive groups: 1

Topological Properties
Globularity: 0.0120275	Sterimol/B1: 2.35294	Sterimol/B2: 3.4643	Sterimol/B3: 4.05316
Sterimol/B4: 4.86998	Sterimol/L: 20.9526

Surface and Volume Properties
Accessible surface: 601.252	Positive charged surface: 353.671	Negative charged surface: 247.581	Volume: 284.125
Hydrophobic surface: 494.412	Hydrophilic surface: 106.84

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.