MMsINC Database Search


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MMsINC code: MMs02462170

Type: Ionized
Formula: C₁₅H₂₅N₂O₈+

SMILES:

O(C(=O)CN(CC(OC)=O)C1CC1[NH+](CC(OC)=O)CC(OC)=O)C

InChI:

InChI=1/C15H24N2O8/c1-22-12(18)6-16(7-13(19)23-2)10-5-11(10)17(8-14(20)24-3)9-15(21)25-4/h10-11H,5-9H2,1-4H3/p+1/t10-,11+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6097 kcal/mol

Physical Properties
Molecular Weight: 361.371 g/mol	logS: -1.34522	SlogP: -2.9938	Reactive groups: 1

Topological Properties
Globularity: 0.261073	Sterimol/B1: 2.11119	Sterimol/B2: 6.28163	Sterimol/B3: 7.10814
Sterimol/B4: 7.8147	Sterimol/L: 15.9163

Surface and Volume Properties
Accessible surface: 632.916	Positive charged surface: 536.912	Negative charged surface: 96.004	Volume: 337.75
Hydrophobic surface: 511.527	Hydrophilic surface: 121.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

MMs02462169
NCID-ZINC05437711