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MMsINC code: MMs03298448

Type: Ionized
Formula: C₂₀H₃₈N₂O₆+2

SMILES:

O1CC[NH+](CC1)CC(OC(=O)CCCCC(OC(C[NH+]1CCOCC1)C)=O)C

InChI:

InChI=1/C20H36N2O6/c1-17(15-21-7-11-25-12-8-21)27-19(23)5-3-4-6-20(24)28-18(2)16-22-9-13-26-14-10-22/h17-18H,3-16H2,1-2H3/p+2/t17-,18-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3299 kcal/mol

Physical Properties
Molecular Weight: 402.532 g/mol	logS: -1.55864	SlogP: -1.7596	Reactive groups: 1

Topological Properties
Globularity: 0.0566296	Sterimol/B1: 2.13627	Sterimol/B2: 2.67459	Sterimol/B3: 5.76146
Sterimol/B4: 8.08043	Sterimol/L: 19.6103

Surface and Volume Properties
Accessible surface: 759.703	Positive charged surface: 631.823	Negative charged surface: 127.879	Volume: 413.375
Hydrophobic surface: 602.467	Hydrophilic surface: 157.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03298447
PUBCHEM-ZINC05527839