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MMsINC code: MMs03411130

Type: Neutral
Formula: C₁₅H₁₉ClO₄

SMILES:

Clc1ccc(OCCCCCCC2(OC2)C(O)=O)cc1

InChI:

InChI=1/C15H19ClO4/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18/h5-8H,1-4,9-11H2,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4597 kcal/mol

Physical Properties
Molecular Weight: 298.766 g/mol	logS: -3.77917	SlogP: 3.5229	Reactive groups: 1

Topological Properties
Globularity: 0.0221701	Sterimol/B1: 2.545	Sterimol/B2: 2.96271	Sterimol/B3: 3.18211
Sterimol/B4: 5.26585	Sterimol/L: 20.2215

Surface and Volume Properties
Accessible surface: 568.148	Positive charged surface: 320.797	Negative charged surface: 247.351	Volume: 282.875
Hydrophobic surface: 451.322	Hydrophilic surface: 116.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03411131
PUBCHEM-ZINC05841692