MMsINC Database Search


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

MMsINC code: MMs01905096

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(C)c1cc(ccc1O)C1N(CCCC)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C17H21NO5/c1-4-5-8-18-15(14(10(2)19)16(21)17(18)22)11-6-7-12(20)13(9-11)23-3/h6-7,9,14-15,20H,4-5,8H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6365 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -2.73303	SlogP: 1.954	Reactive groups: 0

Topological Properties
Globularity: 0.30257	Sterimol/B1: 3.21641	Sterimol/B2: 3.65423	Sterimol/B3: 6.01057
Sterimol/B4: 7.85019	Sterimol/L: 13.0999

Surface and Volume Properties
Accessible surface: 577.882	Positive charged surface: 379.196	Negative charged surface: 198.686	Volume: 304.375
Hydrophobic surface: 392.868	Hydrophilic surface: 185.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01905097
IBS-ZINC04889008