MMsINC Database Search


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

MMsINC code: MMs03669105

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

o1nc(c2c1CCCC2=O)CC\C(=N/CC(O)=O)\C1C(=O)CC(CC1=O)(C)C

InChI:

InChI=1/C20H24N2O6/c1-20(2)8-14(24)18(15(25)9-20)11(21-10-17(26)27)6-7-12-19-13(23)4-3-5-16(19)28-22-12/h18H,3-10H2,1-2H3,(H,26,27)/b21-11+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1243 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -2.81252	SlogP: 2.22614	Reactive groups: 0

Topological Properties
Globularity: 0.0784941	Sterimol/B1: 3.23188	Sterimol/B2: 3.55624	Sterimol/B3: 4.62634
Sterimol/B4: 7.45884	Sterimol/L: 16.396

Surface and Volume Properties
Accessible surface: 607.959	Positive charged surface: 373.109	Negative charged surface: 234.85	Volume: 353.375
Hydrophobic surface: 379.779	Hydrophilic surface: 228.18

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

MMs03669107
PUBCHEM-ZINC06308260