MMsINC Database Search


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MMsINC code: MMs01368118

Type: Neutral
Formula: C₁₆H₁₉NO₆

SMILES:

o1nc(C)c(COC(=O)c2cc(OC)c(OC)cc2OC)c1C

InChI:

InChI=1/C16H19NO6/c1-9-12(10(2)23-17-9)8-22-16(18)11-6-14(20-4)15(21-5)7-13(11)19-3/h6-7H,8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.261 kcal/mol

Physical Properties
Molecular Weight: 321.329 g/mol	logS: -2.95878	SlogP: 2.94064	Reactive groups: 0

Topological Properties
Globularity: 0.127902	Sterimol/B1: 2.06077	Sterimol/B2: 5.61436	Sterimol/B3: 6.30601
Sterimol/B4: 7.16282	Sterimol/L: 15.5774

Surface and Volume Properties
Accessible surface: 588.345	Positive charged surface: 434.276	Negative charged surface: 154.069	Volume: 298
Hydrophobic surface: 505.803	Hydrophilic surface: 82.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.