MMsINC Database Search


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MMsINC code: MMs02277040

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O(C)c1ccc(cc1)C1CC(CCC1)C(=O)C(OC)=O

InChI:

InChI=1/C16H20O4/c1-19-14-8-6-11(7-9-14)12-4-3-5-13(10-12)15(17)16(18)20-2/h6-9,12-13H,3-5,10H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6122 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -3.73712	SlogP: 2.7111	Reactive groups: 0

Topological Properties
Globularity: 0.0958519	Sterimol/B1: 2.90534	Sterimol/B2: 3.9393	Sterimol/B3: 4.31182
Sterimol/B4: 5.99757	Sterimol/L: 15.2364

Surface and Volume Properties
Accessible surface: 519.693	Positive charged surface: 379.928	Negative charged surface: 139.764	Volume: 272
Hydrophobic surface: 449.904	Hydrophilic surface: 69.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.