MMsINC Database Search


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MMsINC code: MMs01565249

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)c1cc(n(CCCOC)c1C)C)=O

InChI:

InChI=1/C21H25NO6/c1-14-11-17(15(2)22(14)7-4-8-25-3)18(23)13-28-21(24)16-5-6-19-20(12-16)27-10-9-26-19/h5-6,11-12H,4,7-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1846 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -3.42388	SlogP: 3.21874	Reactive groups: 0

Topological Properties
Globularity: 0.0185229	Sterimol/B1: 2.39534	Sterimol/B2: 3.53117	Sterimol/B3: 3.89905
Sterimol/B4: 7.32464	Sterimol/L: 23.0918

Surface and Volume Properties
Accessible surface: 697.569	Positive charged surface: 501.069	Negative charged surface: 196.5	Volume: 374.75
Hydrophobic surface: 592.749	Hydrophilic surface: 104.82

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.