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MMsINC code: MMs03505244

Type: Ionized
Formula: C₁₁H₂₀N₃O₆-

SMILES:

OCC(N)(CCCC([NH3+])C(=O)NC(C(=O)[O-])C)C(=O)[O-]

InChI:

InChI=1/C11H21N3O6/c1-6(9(17)18)14-8(16)7(12)3-2-4-11(13,5-15)10(19)20/h6-7,15H,2-5,12-13H2,1H3,(H,14,16)(H,17,18)(H,19,20)/p-1/t6-,7+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.629 kcal/mol

Physical Properties
Molecular Weight: 290.296 g/mol	logS: -0.364	SlogP: -5.5385	Reactive groups: 0

Topological Properties
Globularity: 0.0836843	Sterimol/B1: 2.29276	Sterimol/B2: 3.4942	Sterimol/B3: 4.74323
Sterimol/B4: 5.2742	Sterimol/L: 15.0124

Surface and Volume Properties
Accessible surface: 515.175	Positive charged surface: 319.554	Negative charged surface: 195.621	Volume: 259.375
Hydrophobic surface: 180.393	Hydrophilic surface: 334.782

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

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

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Parent related molecule:

MMs03505243
PUBCHEM-ZINC06032504