MMsINC Database Search


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MMsINC code: MMs00022373

Type: Ionized
Formula: C₇H₁₁N₂O₄-

SMILES:

O=C(N)CCC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9009 kcal/mol

Physical Properties
Molecular Weight: 187.175 g/mol	logS: -0.38901	SlogP: -2.4935	Reactive groups: 0

Topological Properties
Globularity: 0.108954	Sterimol/B1: 2.27279	Sterimol/B2: 2.65755	Sterimol/B3: 3.37309
Sterimol/B4: 7.23765	Sterimol/L: 11.0213

Surface and Volume Properties
Accessible surface: 382.761	Positive charged surface: 225.377	Negative charged surface: 157.384	Volume: 167.5
Hydrophobic surface: 144.643	Hydrophilic surface: 238.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs00022372
ALFAAESAR-ZINC02019886