MMsINC Database Search


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MMsINC code: MMs02336276

Type: Ionized
Formula: C₁₂H₁₃N₂O₄-

SMILES:

O=C(NC(CCC(=O)N)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H14N2O4/c13-10(15)7-6-9(12(17)18)14-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,16)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8847 kcal/mol

Physical Properties
Molecular Weight: 249.246 g/mol	logS: -2.14955	SlogP: -1.1996	Reactive groups: 0

Topological Properties
Globularity: 0.12535	Sterimol/B1: 3.36657	Sterimol/B2: 4.00577	Sterimol/B3: 4.22441
Sterimol/B4: 5.99961	Sterimol/L: 13.3405

Surface and Volume Properties
Accessible surface: 472.396	Positive charged surface: 255.927	Negative charged surface: 216.468	Volume: 229.75
Hydrophobic surface: 249.428	Hydrophilic surface: 222.968

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:

MMs02336275
NCID-ZINC01708461