MMsINC Database Search


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

MMsINC code: MMs01510046

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

O(CC(C)C)c1ccc(cc1)C(OCC(=O)NCCOC)=O

InChI:

InChI=1/C16H23NO5/c1-12(2)10-21-14-6-4-13(5-7-14)16(19)22-11-15(18)17-8-9-20-3/h4-7,12H,8-11H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9661 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -2.86295	SlogP: 1.6408	Reactive groups: 0

Topological Properties
Globularity: 0.0170732	Sterimol/B1: 2.04888	Sterimol/B2: 2.42373	Sterimol/B3: 3.73492
Sterimol/B4: 7.12822	Sterimol/L: 21.0965

Surface and Volume Properties
Accessible surface: 628.608	Positive charged surface: 462.562	Negative charged surface: 166.046	Volume: 309.875
Hydrophobic surface: 487.174	Hydrophilic surface: 141.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.