MMsINC Database Search


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MMsINC code: MMs02266815

Type: Ionized
Formula: C₉H₁₅N₂O₅-

SMILES:

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

InChI:

InChI=1/C9H16N2O5/c1-5(8(13)14)4-11-7(12)3-2-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.68642 kcal/mol

Physical Properties
Molecular Weight: 231.228 g/mol	logS: -0.11004	SlogP: -4.3708	Reactive groups: 0

Topological Properties
Globularity: 0.0679253	Sterimol/B1: 2.11065	Sterimol/B2: 2.68528	Sterimol/B3: 4.51969
Sterimol/B4: 4.61481	Sterimol/L: 14.8111

Surface and Volume Properties
Accessible surface: 454.345	Positive charged surface: 273.864	Negative charged surface: 180.481	Volume: 207.25
Hydrophobic surface: 166.51	Hydrophilic surface: 287.835

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:

MMs02266814
NCID-ZINC01617798