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MMsINC code: MMs00482860

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-/m0/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: 0.0842675	Sterimol/B1: 2.51362	Sterimol/B2: 3.12747	Sterimol/B3: 4.57687
Sterimol/B4: 6.50554	Sterimol/L: 14.632

Surface and Volume Properties
Accessible surface: 496.322	Positive charged surface: 307.228	Negative charged surface: 189.093	Volume: 245.375
Hydrophobic surface: 203.918	Hydrophilic surface: 292.404

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:

MMs00482859
BACHEM-ZINC02384788