MMsINC Database Search


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MMsINC code: MMs00619594

Type: Neutral
Formula: C₁₃H₁₅ClO₅

SMILES:

Clc1cc(cc(OCC)c1OCC(OCC)=O)C=O

InChI:

InChI=1/C13H15ClO5/c1-3-17-11-6-9(7-15)5-10(14)13(11)19-8-12(16)18-4-2/h5-7H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6806 kcal/mol

Physical Properties
Molecular Weight: 286.711 g/mol	logS: -3.28863	SlogP: 2.4931	Reactive groups: 1

Topological Properties
Globularity: 0.0390197	Sterimol/B1: 2.29154	Sterimol/B2: 3.09019	Sterimol/B3: 3.27222
Sterimol/B4: 9.43272	Sterimol/L: 15.7358

Surface and Volume Properties
Accessible surface: 537.577	Positive charged surface: 332.03	Negative charged surface: 205.547	Volume: 259.125
Hydrophobic surface: 374.41	Hydrophilic surface: 163.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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.