MMsINC Database Search


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MMsINC code: MMs02327582

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(CCCOC(=O)CCC)c1ccccc1

InChI:

InChI=1/C13H18O3/c1-2-7-13(14)16-11-6-10-15-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5194 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.76955	SlogP: 2.7988	Reactive groups: 1

Topological Properties
Globularity: 0.0124693	Sterimol/B1: 2.37535	Sterimol/B2: 2.37634	Sterimol/B3: 3.7769
Sterimol/B4: 4.07671	Sterimol/L: 18.3447

Surface and Volume Properties
Accessible surface: 501.6	Positive charged surface: 337.134	Negative charged surface: 164.467	Volume: 233.5
Hydrophobic surface: 435.178	Hydrophilic surface: 66.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.