MMsINC Database Search


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

MMsINC code: MMs01511134

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(CCCC(=O)Nc1cc(OC)c(OC)cc1)c1ccccc1OCC

InChI:

InChI=1/C20H25NO5/c1-4-25-17-8-5-6-9-18(17)26-13-7-10-20(22)21-15-11-12-16(23-2)19(14-15)24-3/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.101 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.99373	SlogP: 3.9002	Reactive groups: 0

Topological Properties
Globularity: 0.0187202	Sterimol/B1: 2.0661	Sterimol/B2: 2.78505	Sterimol/B3: 3.60442
Sterimol/B4: 8.82631	Sterimol/L: 19.5233

Surface and Volume Properties
Accessible surface: 695.475	Positive charged surface: 520.01	Negative charged surface: 175.464	Volume: 354.5
Hydrophobic surface: 598.925	Hydrophilic surface: 96.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.