MMsINC Database Search


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MMsINC code: MMs02183444

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O(C)c1ccc(OC)cc1C(=O)CCCCC(OC)=O

InChI:

InChI=1/C15H20O5/c1-18-11-8-9-14(19-2)12(10-11)13(16)6-4-5-7-15(17)20-3/h8-10H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7551 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.3661	SlogP: 2.6199	Reactive groups: 1

Topological Properties
Globularity: 0.0138054	Sterimol/B1: 2.37511	Sterimol/B2: 2.37634	Sterimol/B3: 2.57429
Sterimol/B4: 9.25775	Sterimol/L: 17.3562

Surface and Volume Properties
Accessible surface: 563.601	Positive charged surface: 447.542	Negative charged surface: 116.06	Volume: 275.5
Hydrophobic surface: 480.794	Hydrophilic surface: 82.807

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.