MMsINC Database Search


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MMsINC code: MMs01421342

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.834 kcal/mol

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

Topological Properties
Globularity: 0.0285684	Sterimol/B1: 2.90004	Sterimol/B2: 3.07816	Sterimol/B3: 3.35384
Sterimol/B4: 7.45086	Sterimol/L: 18.049

Surface and Volume Properties
Accessible surface: 662.427	Positive charged surface: 532.438	Negative charged surface: 129.989	Volume: 355.75
Hydrophobic surface: 543.203	Hydrophilic surface: 119.224

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.