MMsINC Database Search


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MMsINC code: MMs01447719

Type: Neutral
Formula: C₁₉H₂₇NO₆

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C19H27NO6/c1-12-7-6-8-13(2)20(12)18(21)11-26-19(22)14-9-16(24-4)17(25-5)10-15(14)23-3/h9-10,12-13H,6-8,11H2,1-5H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.24 kcal/mol

Physical Properties
Molecular Weight: 365.426 g/mol	logS: -3.3929	SlogP: 2.6587	Reactive groups: 0

Topological Properties
Globularity: 0.0312891	Sterimol/B1: 3.38374	Sterimol/B2: 3.78486	Sterimol/B3: 3.79261
Sterimol/B4: 8.36322	Sterimol/L: 18.2644

Surface and Volume Properties
Accessible surface: 644.697	Positive charged surface: 521.081	Negative charged surface: 123.616	Volume: 352.875
Hydrophobic surface: 536.696	Hydrophilic surface: 108.001

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.