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MMsINC code: MMs02486861

Type: Ionized
Formula: C₉H₂₁N₂O₄+

SMILES:

O1C(C(O)CN)C(OC1(C)C)C(O)C[NH3+]

InChI:

InChI=1/C9H20N2O4/c1-9(2)14-7(5(12)3-10)8(15-9)6(13)4-11/h5-8,12-13H,3-4,10-11H2,1-2H3/p+1/t5-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9972 kcal/mol

Physical Properties
Molecular Weight: 221.277 g/mol	logS: 0.31171	SlogP: -2.5711	Reactive groups: 0

Topological Properties
Globularity: 0.185147	Sterimol/B1: 2.11142	Sterimol/B2: 2.85818	Sterimol/B3: 4.11182
Sterimol/B4: 7.79969	Sterimol/L: 11.9605

Surface and Volume Properties
Accessible surface: 436.259	Positive charged surface: 359.228	Negative charged surface: 77.0318	Volume: 213.375
Hydrophobic surface: 207.545	Hydrophilic surface: 228.714

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

Parent related molecule:

MMs02486860
NCID-ZINC05700774