MMsINC Database Search


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MMsINC code: MMs02320349

Type: Ionized
Formula: C₁₂H₂₃N₂O₄-

SMILES:

O=C([O-])C(NCC[NH2+]C(CCC)C(=O)[O-])CCC

InChI:

InChI=1/C12H24N2O4/c1-3-5-9(11(15)16)13-7-8-14-10(6-4-2)12(17)18/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5429 kcal/mol

Physical Properties
Molecular Weight: 259.326 g/mol	logS: -1.70101	SlogP: -3.0234	Reactive groups: 0

Topological Properties
Globularity: 0.049261	Sterimol/B1: 2.68318	Sterimol/B2: 2.99192	Sterimol/B3: 3.33036
Sterimol/B4: 7.04548	Sterimol/L: 14.486

Surface and Volume Properties
Accessible surface: 532.916	Positive charged surface: 350.06	Negative charged surface: 182.856	Volume: 263.125
Hydrophobic surface: 307.113	Hydrophilic surface: 225.803

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:

MMs02320348
NCID-ZINC01687653