MMsINC Database Search


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MMsINC code: MMs01421344

Type: Neutral
Formula: C₁₉H₂₇NO₆

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OCC(=O)N1CC(CC(C1)C)C)=O

InChI:

InChI=1/C19H27NO6/c1-12-8-13(2)10-20(9-12)16(21)11-26-19(22)14-6-7-15(23-3)18(25-5)17(14)24-4/h6-7,12-13H,8-11H2,1-5H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.536 kcal/mol

Physical Properties
Molecular Weight: 365.426 g/mol	logS: -3.14202	SlogP: 2.3737	Reactive groups: 0

Topological Properties
Globularity: 0.0458474	Sterimol/B1: 2.26133	Sterimol/B2: 4.23138	Sterimol/B3: 5.22866
Sterimol/B4: 6.2297	Sterimol/L: 17.9866

Surface and Volume Properties
Accessible surface: 644.52	Positive charged surface: 517.792	Negative charged surface: 126.728	Volume: 356.375
Hydrophobic surface: 534.328	Hydrophilic surface: 110.192

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