MMsINC Database Search


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

MMsINC code: MMs00811902

Type: Neutral
Formula: C₂₀H₂₇NO₅

SMILES:

O(C)c1cc(ccc1OC)C1N(CCCCCC)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C20H27NO5/c1-5-6-7-8-11-21-18(17(13(2)22)19(23)20(21)24)14-9-10-15(25-3)16(12-14)26-4/h9-10,12,18,23H,5-8,11H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.728 kcal/mol

Physical Properties
Molecular Weight: 361.438 g/mol	logS: -4.27746	SlogP: 3.664	Reactive groups: 1

Topological Properties
Globularity: 0.222402	Sterimol/B1: 4.57524	Sterimol/B2: 4.74908	Sterimol/B3: 6.05384
Sterimol/B4: 6.29598	Sterimol/L: 15.5158

Surface and Volume Properties
Accessible surface: 635.5	Positive charged surface: 482.408	Negative charged surface: 153.092	Volume: 356.875
Hydrophobic surface: 476.136	Hydrophilic surface: 159.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00811904
CHEMBRIDGE-ZINC04936646