MMsINC Database Search


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

MMsINC code: MMs03481313

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O(C(=O)c1ccccc1)C1CC2N(O)C(CC2)C1C(OC)=O

InChI:

InChI=1/C16H19NO5/c1-21-16(19)14-12-8-7-11(17(12)20)9-13(14)22-15(18)10-5-3-2-4-6-10/h2-6,11-14,20H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9534 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.40458	SlogP: 1.6271	Reactive groups: 0

Topological Properties
Globularity: 0.0820875	Sterimol/B1: 2.20256	Sterimol/B2: 3.43324	Sterimol/B3: 3.70674
Sterimol/B4: 8.0905	Sterimol/L: 14.9142

Surface and Volume Properties
Accessible surface: 520.704	Positive charged surface: 347.511	Negative charged surface: 173.193	Volume: 285
Hydrophobic surface: 417.511	Hydrophilic surface: 103.193

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

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.