MMsINC Database Search


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MMsINC code: MMs03201384

Type: Ionized
Formula: C₉H₁₅N₂O₅-

SMILES:

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

InChI:

InChI=1/C9H16N2O5/c10-5-1-2-7(12)11-6(9(15)16)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1082 kcal/mol

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

Topological Properties
Globularity: 0.0663087	Sterimol/B1: 2.98655	Sterimol/B2: 3.68484	Sterimol/B3: 4.98224
Sterimol/B4: 5.37637	Sterimol/L: 13.0293

Surface and Volume Properties
Accessible surface: 454.943	Positive charged surface: 287.923	Negative charged surface: 167.02	Volume: 208.5
Hydrophobic surface: 161.271	Hydrophilic surface: 293.672

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:

MMs03201383
PUBCHEM-ZINC05112958