MMsINC Database Search


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MMsINC code: MMs01383687

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O(C)c1cc(ccc1OC)C(OCC(=O)C(C)(C)C)=O

InChI:

InChI=1/C15H20O5/c1-15(2,3)13(16)9-20-14(17)10-6-7-11(18-4)12(8-10)19-5/h6-8H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4479 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.81139	SlogP: 2.4758	Reactive groups: 1

Topological Properties
Globularity: 0.0337585	Sterimol/B1: 3.03574	Sterimol/B2: 3.62342	Sterimol/B3: 3.62489
Sterimol/B4: 6.52405	Sterimol/L: 16.1859

Surface and Volume Properties
Accessible surface: 542.161	Positive charged surface: 387.093	Negative charged surface: 155.067	Volume: 277.125
Hydrophobic surface: 406.275	Hydrophilic surface: 135.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.