MMsINC Database Search


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

MMsINC code: MMs02165170

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1CCN(CC1)c1ccccc1OC(=O)CC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C21H23NO5/c23-20(24)14-17(16-6-2-1-3-7-16)15-21(25)27-19-9-5-4-8-18(19)22-10-12-26-13-11-22/h1-9,17H,10-15H2,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.778 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -3.41354	SlogP: 3.0772	Reactive groups: 0

Topological Properties
Globularity: 0.123362	Sterimol/B1: 3.08817	Sterimol/B2: 3.68096	Sterimol/B3: 5.14726
Sterimol/B4: 7.3314	Sterimol/L: 15.3912

Surface and Volume Properties
Accessible surface: 626.209	Positive charged surface: 413.887	Negative charged surface: 212.321	Volume: 353.5
Hydrophobic surface: 499.474	Hydrophilic surface: 126.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02165171
MAYBRIDGE-ZINC04307745