MMsINC Database Search


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MMsINC code: MMs03758614

Type: Ionized
Formula: C₁₆H₂₈N₂O₈+2

SMILES:

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

InChI:

InChI=1/C16H26N2O8/c1-23-13(19)9-11(15(21)25-3)17-5-7-18(8-6-17)12(16(22)26-4)10-14(20)24-2/h11-12H,5-10H2,1-4H3/p+2/t11-,12+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2502 kcal/mol

Physical Properties
Molecular Weight: 376.406 g/mol	logS: -0.8829	SlogP: -4.0208	Reactive groups: 1

Topological Properties
Globularity: 0.178739	Sterimol/B1: 2.11116	Sterimol/B2: 2.79933	Sterimol/B3: 6.80652
Sterimol/B4: 8.50095	Sterimol/L: 14.7624

Surface and Volume Properties
Accessible surface: 654.151	Positive charged surface: 561.237	Negative charged surface: 92.9137	Volume: 351.375
Hydrophobic surface: 535.161	Hydrophilic surface: 118.99

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: 0

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Parent related molecule:

MMs03758613
PUBCHEM-ZINC06482266