MMsINC Database Search


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

MMsINC code: MMs01462003

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C20H25NO5/c1-5-26-16-9-7-6-8-15(16)21-19(22)11-10-14-12-17(23-2)20(25-4)18(13-14)24-3/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.279 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.82699	SlogP: 3.68237	Reactive groups: 0

Topological Properties
Globularity: 0.078945	Sterimol/B1: 2.40756	Sterimol/B2: 2.97157	Sterimol/B3: 5.90479
Sterimol/B4: 7.73343	Sterimol/L: 18.2625

Surface and Volume Properties
Accessible surface: 690.259	Positive charged surface: 536.013	Negative charged surface: 154.247	Volume: 354.625
Hydrophobic surface: 603.418	Hydrophilic surface: 86.841

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.