MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01216656

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(CC(=O)c1c(C)c(n(CC)c1C)C(OCC)=O)c1cc(OC)ccc1

InChI:

InChI=1/C20H25NO5/c1-6-21-14(4)18(13(3)19(21)20(23)25-7-2)17(22)12-26-16-10-8-9-15(11-16)24-5/h8-11H,6-7,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0621 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.58505	SlogP: 3.83824	Reactive groups: 0

Topological Properties
Globularity: 0.0507408	Sterimol/B1: 2.50764	Sterimol/B2: 3.76585	Sterimol/B3: 4.80024
Sterimol/B4: 6.76279	Sterimol/L: 21.0758

Surface and Volume Properties
Accessible surface: 657.06	Positive charged surface: 439.149	Negative charged surface: 217.91	Volume: 356.375
Hydrophobic surface: 534.063	Hydrophilic surface: 122.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.