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MMsINC code: MMs00484020

Type: Ionized
Formula: C₁₁H₁₇NO₅-2

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])CCCC(=O)[O-]

InChI:

InChI=1/C11H19NO5/c1-7(2)6-8(11(16)17)12-9(13)4-3-5-10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5276 kcal/mol

Physical Properties
Molecular Weight: 243.259 g/mol	logS: -1.80072	SlogP: -1.8126	Reactive groups: 0

Topological Properties
Globularity: 0.102755	Sterimol/B1: 2.50933	Sterimol/B2: 2.55854	Sterimol/B3: 4.67286
Sterimol/B4: 7.16856	Sterimol/L: 14.1411

Surface and Volume Properties
Accessible surface: 480.247	Positive charged surface: 281.973	Negative charged surface: 198.274	Volume: 232.125
Hydrophobic surface: 231.698	Hydrophilic surface: 248.549

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

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:

MMs00484019
BACHEM-ZINC02560914