MMsINC Database Search


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MMsINC code: MMs00483183

Type: Ionized
Formula: C₉H₁₅N₂O₅-

SMILES:

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

InChI:

InChI=1/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2571 kcal/mol

Physical Properties
Molecular Weight: 231.228 g/mol	logS: -0.55533	SlogP: -4.2283	Reactive groups: 0

Topological Properties
Globularity: 0.054979	Sterimol/B1: 2.32937	Sterimol/B2: 2.87669	Sterimol/B3: 3.2831
Sterimol/B4: 6.37806	Sterimol/L: 13.9053

Surface and Volume Properties
Accessible surface: 447.481	Positive charged surface: 270.946	Negative charged surface: 176.536	Volume: 209
Hydrophobic surface: 166.313	Hydrophilic surface: 281.168

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

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Parent related molecule:

MMs00483182
BACHEM-ZINC02504764