MMsINC Database Search


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

MMsINC code: MMs01872913

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)C1CCCCC1=O)c2OC

InChI:

InChI=1/C20H25NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h9,13-14H,3-8,10-11H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.633 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -2.6963	SlogP: 2.76687	Reactive groups: 1

Topological Properties
Globularity: 0.278732	Sterimol/B1: 2.31558	Sterimol/B2: 4.62554	Sterimol/B3: 4.7595
Sterimol/B4: 10.6292	Sterimol/L: 12.9756

Surface and Volume Properties
Accessible surface: 573.212	Positive charged surface: 473.387	Negative charged surface: 99.825	Volume: 339.875
Hydrophobic surface: 501.92	Hydrophilic surface: 71.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules