MMsINC Database Search


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MMsINC code: MMs02388122

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C(=O)Cc1ccc(OC)cc1)C1CCCCC1

InChI:

InChI=1/C15H20O3/c1-17-13-9-7-12(8-10-13)11-15(16)18-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7038 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -3.3496	SlogP: 3.11357	Reactive groups: 1

Topological Properties
Globularity: 0.057463	Sterimol/B1: 2.81011	Sterimol/B2: 2.88302	Sterimol/B3: 4.28775
Sterimol/B4: 5.44299	Sterimol/L: 16.3245

Surface and Volume Properties
Accessible surface: 517.784	Positive charged surface: 383.309	Negative charged surface: 134.475	Volume: 255.625
Hydrophobic surface: 480.223	Hydrophilic surface: 37.561

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.