MMsINC Database Search


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MMsINC code: MMs02408621

Type: Ionized
Formula: C₆H₁₅N₂O₅+

SMILES:

O1C(CO)C(O)C(O)C([NH3+])C1NO

InChI:

InChI=1/C6H14N2O5/c7-3-5(11)4(10)2(1-9)13-6(3)8-12/h2-6,8-12H,1,7H2/p+1/t2-,3+,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7225 kcal/mol

Physical Properties
Molecular Weight: 195.195 g/mol	logS: 1.68315	SlogP: -3.9853	Reactive groups: 0

Topological Properties
Globularity: 0.222401	Sterimol/B1: 2.67552	Sterimol/B2: 3.14135	Sterimol/B3: 3.56835
Sterimol/B4: 6.32304	Sterimol/L: 9.23359

Surface and Volume Properties
Accessible surface: 364.358	Positive charged surface: 280.636	Negative charged surface: 83.722	Volume: 166.375
Hydrophobic surface: 114.708	Hydrophilic surface: 249.65

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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

search links for this molecule:

Parent related molecule:

MMs02408620
NCID-ZINC04804373