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MMsINC code: MMs03131814

Type: Ionized
Formula: C₁₁H₁₉N₂O₅-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1346 kcal/mol

Physical Properties
Molecular Weight: 259.282 g/mol	logS: -1.58577	SlogP: -3.5922	Reactive groups: 0

Topological Properties
Globularity: 0.0843192	Sterimol/B1: 2.22462	Sterimol/B2: 3.06918	Sterimol/B3: 4.86797
Sterimol/B4: 6.56554	Sterimol/L: 14.6291

Surface and Volume Properties
Accessible surface: 494.683	Positive charged surface: 305.372	Negative charged surface: 189.312	Volume: 245.625
Hydrophobic surface: 204.335	Hydrophilic surface: 290.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03131813
PUBCHEM-ZINC04545922