MMsINC Database Search


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MMsINC code: MMs03186917

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(CCOCCOC(=O)C=C)c1ccccc1

InChI:

InChI=1/C13H16O4/c1-2-13(14)17-11-9-15-8-10-16-12-6-4-3-5-7-12/h2-7H,1,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8503 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.4823	SlogP: 1.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0950834	Sterimol/B1: 2.22454	Sterimol/B2: 3.07739	Sterimol/B3: 4.29066
Sterimol/B4: 7.07925	Sterimol/L: 15.4533

Surface and Volume Properties
Accessible surface: 523.149	Positive charged surface: 337.651	Negative charged surface: 185.499	Volume: 238.625
Hydrophobic surface: 432.738	Hydrophilic surface: 90.411

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.