MMsINC Database Search


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

MMsINC code: MMs03668292

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

o1nc(c2c1CCCC2=O)CC\C(=N/CC(O)=O)\C1C(=O)CCCC1=O

InChI:

InChI=1/C18H20N2O6/c21-12-3-1-4-13(22)17(12)10(19-9-16(24)25)7-8-11-18-14(23)5-2-6-15(18)26-20-11/h17H,1-9H2,(H,24,25)/b19-10+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5459 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -1.78208	SlogP: 1.59004	Reactive groups: 0

Topological Properties
Globularity: 0.0715377	Sterimol/B1: 3.2435	Sterimol/B2: 3.35796	Sterimol/B3: 3.60821
Sterimol/B4: 8.75944	Sterimol/L: 14.8419

Surface and Volume Properties
Accessible surface: 583.079	Positive charged surface: 372.379	Negative charged surface: 210.7	Volume: 322.25
Hydrophobic surface: 384.162	Hydrophilic surface: 198.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs03668293
PUBCHEM-ZINC06303438