MMsINC Database Search


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MMsINC code: MMs02129421

Type: Neutral
Formula: C₁₂H₁₃ClO₅

SMILES:

Clc1cc(C(OC)=O)c(OCC(OCC)=O)cc1

InChI:

InChI=1/C12H13ClO5/c1-3-17-11(14)7-18-10-5-4-8(13)6-9(10)12(15)16-2/h4-6H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2747 kcal/mol

Physical Properties
Molecular Weight: 272.684 g/mol	logS: -3.28666	SlogP: 2.0685	Reactive groups: 1

Topological Properties
Globularity: 0.0151824	Sterimol/B1: 2.37703	Sterimol/B2: 2.38086	Sterimol/B3: 5.10486
Sterimol/B4: 5.69914	Sterimol/L: 15.2273

Surface and Volume Properties
Accessible surface: 513.587	Positive charged surface: 326.038	Negative charged surface: 187.548	Volume: 239
Hydrophobic surface: 412.815	Hydrophilic surface: 100.772

Pharmacophoric Properties
Hydrogen bond donors: 0	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.