MMsINC Database Search


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MMsINC code: MMs03186936

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O(CCOCCOCCOC(=O)C=C)c1ccccc1

InChI:

InChI=1/C15H20O5/c1-2-15(16)20-13-11-18-9-8-17-10-12-19-14-6-4-3-5-7-14/h2-7H,1,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4781 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.62494	SlogP: 1.8278	Reactive groups: 0

Topological Properties
Globularity: 0.106862	Sterimol/B1: 2.25855	Sterimol/B2: 3.26333	Sterimol/B3: 4.9474
Sterimol/B4: 7.62304	Sterimol/L: 17.4151

Surface and Volume Properties
Accessible surface: 604.414	Positive charged surface: 417.423	Negative charged surface: 186.991	Volume: 281
Hydrophobic surface: 510.6	Hydrophilic surface: 93.814

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.