MMsINC Database Search


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

MMsINC code: MMs01412193

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)COC(=O)COc1ccccc1

InChI:

InChI=1/C19H21NO6/c1-23-16-9-8-14(10-17(16)24-2)11-20-18(21)12-26-19(22)13-25-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2954 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.88466	SlogP: 2.2086	Reactive groups: 1

Topological Properties
Globularity: 0.0344754	Sterimol/B1: 2.15211	Sterimol/B2: 3.22259	Sterimol/B3: 4.62195
Sterimol/B4: 7.3145	Sterimol/L: 22.7446

Surface and Volume Properties
Accessible surface: 685.412	Positive charged surface: 474.711	Negative charged surface: 210.701	Volume: 339.125
Hydrophobic surface: 557.212	Hydrophilic surface: 128.2

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