MMsINC Database Search


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MMsINC code: MMs01451295

Type: Neutral
Formula: C₁₉H₂₇NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OCC(=O)N1CC(CC(C1)C)C)=O

InChI:

InChI=1/C19H27NO6/c1-12-6-13(2)10-20(9-12)17(21)11-26-19(22)14-7-15(23-3)18(25-5)16(8-14)24-4/h7-8,12-13H,6,9-11H2,1-5H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.307 kcal/mol

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

Topological Properties
Globularity: 0.0313418	Sterimol/B1: 2.19674	Sterimol/B2: 3.64211	Sterimol/B3: 4.92464
Sterimol/B4: 7.6269	Sterimol/L: 18.6305

Surface and Volume Properties
Accessible surface: 654.01	Positive charged surface: 521.596	Negative charged surface: 132.414	Volume: 353.875
Hydrophobic surface: 525.391	Hydrophilic surface: 128.619

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.