MMsINC Database Search


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MMsINC code: MMs02334024

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O(C(=O)C(O)(C#CCCCCC)c1ccccc1)C

InChI:

InChI=1/C16H20O3/c1-3-4-5-6-10-13-16(18,15(17)19-2)14-11-8-7-9-12-14/h7-9,11-12,18H,3-6H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9104 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -4.874	SlogP: 2.94241	Reactive groups: 0

Topological Properties
Globularity: 0.0912484	Sterimol/B1: 3.64983	Sterimol/B2: 4.04528	Sterimol/B3: 4.41348
Sterimol/B4: 5.99923	Sterimol/L: 16.286

Surface and Volume Properties
Accessible surface: 563.454	Positive charged surface: 393.646	Negative charged surface: 169.807	Volume: 276.875
Hydrophobic surface: 460.538	Hydrophilic surface: 102.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.