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MMsINC code: MMs02245974

Type: Ionized
Formula: C₁₁H₁₇NO₆-2

SMILES:

O=C([O-])C([NH2+]C(CCC(=O)[O-])C(=O)[O-])CC(C)C

InChI:

InChI=1/C11H19NO6/c1-6(2)5-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7206 kcal/mol

Physical Properties
Molecular Weight: 259.258 g/mol	logS: -1.74507	SlogP: -4.637	Reactive groups: 0

Topological Properties
Globularity: 0.261135	Sterimol/B1: 2.90268	Sterimol/B2: 3.38835	Sterimol/B3: 4.85466
Sterimol/B4: 7.1903	Sterimol/L: 11.5862

Surface and Volume Properties
Accessible surface: 462.54	Positive charged surface: 229.8	Negative charged surface: 232.741	Volume: 238.125
Hydrophobic surface: 169.57	Hydrophilic surface: 292.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs02245973
NCID-ZINC01591241