MMsINC Database Search


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MMsINC code: MMs02234814

Type: Ionized
Formula: C₈H₁₃N₂O₅-

SMILES:

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

InChI:

InChI=1/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2758 kcal/mol

Physical Properties
Molecular Weight: 217.201 g/mol	logS: -0.35356	SlogP: -4.6184	Reactive groups: 0

Topological Properties
Globularity: 0.0702849	Sterimol/B1: 2.57177	Sterimol/B2: 3.30882	Sterimol/B3: 3.55135
Sterimol/B4: 4.88507	Sterimol/L: 13.0209

Surface and Volume Properties
Accessible surface: 420.388	Positive charged surface: 241.879	Negative charged surface: 178.51	Volume: 190
Hydrophobic surface: 132.946	Hydrophilic surface: 287.442

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:

MMs02234813
NCID-ZINC01576199