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NCID-ZINC05579140

MMsINC code: MMs02477482

Type: Ionized
Formula: C₁₃H₂₁N₄O₈-

SMILES:

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

InChI:

InChI=1/C13H22N4O8/c1-17(25)10(19)5-3-8(12(22)15-6-11(20)21)16-9(18)4-2-7(14)13(23)24/h7-8,25H,2-6,14H2,1H3,(H,15,22)(H,16,18)(H,20,21)(H,23,24)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7181 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.331 g/mol	logS: -0.25857	SlogP: -5.8943	Reactive groups: 0

Topological Properties
Globularity: 0.0585112	Sterimol/B1: 2.15966	Sterimol/B2: 3.26054	Sterimol/B3: 3.56289
Sterimol/B4: 11.3049	Sterimol/L: 17.0589

Surface and Volume Properties
Accessible surface: 632.924	Positive charged surface: 400.896	Negative charged surface: 232.029	Volume: 314.625
Hydrophobic surface: 241.108	Hydrophilic surface: 391.816

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02477481
NCID-ZINC05579140