MMsINC Database Search


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MMsINC code: MMs03288416

Type: Ionized
Formula: C₉H₁₅N₂O₅-

SMILES:

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

InChI:

InChI=1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.99462 kcal/mol

Physical Properties
Molecular Weight: 231.228 g/mol	logS: -0.11004	SlogP: -4.2267	Reactive groups: 0

Topological Properties
Globularity: 0.0447135	Sterimol/B1: 2.86346	Sterimol/B2: 3.17224	Sterimol/B3: 3.73425
Sterimol/B4: 3.97349	Sterimol/L: 16.3797

Surface and Volume Properties
Accessible surface: 460.547	Positive charged surface: 289.731	Negative charged surface: 170.817	Volume: 207.75
Hydrophobic surface: 170.78	Hydrophilic surface: 289.767

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

MMs03288415
PUBCHEM-ZINC05500865