MMsINC Database Search


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

MMsINC code: MMs02165090

Type: Neutral
Formula: C₁₇H₂₂N₂O₇

SMILES:

O1CCN(CC1)c1ccc(cc1NC(=O)COCC(O)=O)C(OCC)=O

InChI:

InChI=1/C17H22N2O7/c1-2-26-17(23)12-3-4-14(19-5-7-24-8-6-19)13(9-12)18-15(20)10-25-11-16(21)22/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.969 kcal/mol

Physical Properties
Molecular Weight: 366.37 g/mol	logS: -2.65328	SlogP: 0.7396	Reactive groups: 0

Topological Properties
Globularity: 0.0593832	Sterimol/B1: 3.54649	Sterimol/B2: 3.67433	Sterimol/B3: 3.76452
Sterimol/B4: 9.85638	Sterimol/L: 17.5673

Surface and Volume Properties
Accessible surface: 655.69	Positive charged surface: 478.029	Negative charged surface: 177.661	Volume: 331.5
Hydrophobic surface: 420.301	Hydrophilic surface: 235.389

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02165091
MAYBRIDGE-ZINC04307548