MMsINC Database Search


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

MMsINC code: MMs03457154

Type: Neutral
Formula: C₁₆H₂₃NO₆

SMILES:

O(C)c1cc(O)c(cc1)CC(NC(OC(C)(C)C)=O)C(OC)=O

InChI:

InChI=1/C16H23NO6/c1-16(2,3)23-15(20)17-12(14(19)22-5)8-10-6-7-11(21-4)9-13(10)18/h6-7,9,12,18H,8H2,1-5H3,(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7883 kcal/mol

Physical Properties
Molecular Weight: 325.361 g/mol	logS: -2.74753	SlogP: 2.00957	Reactive groups: 0

Topological Properties
Globularity: 0.12323	Sterimol/B1: 2.37941	Sterimol/B2: 2.97431	Sterimol/B3: 4.96024
Sterimol/B4: 10.2338	Sterimol/L: 13.874

Surface and Volume Properties
Accessible surface: 598.186	Positive charged surface: 432.67	Negative charged surface: 165.516	Volume: 312.375
Hydrophobic surface: 436.834	Hydrophilic surface: 161.352

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: no related molecules available.