MMsINC Database Search


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MMsINC code: MMs00015062

Type: Ionized
Formula: C₁₃H₁₅N₂O₅-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])C([NH3+])CC(=O)[O-]

InChI:

InChI=1/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.10239 kcal/mol

Physical Properties
Molecular Weight: 279.272 g/mol	logS: -1.65395	SlogP: -3.78573	Reactive groups: 0

Topological Properties
Globularity: 0.135546	Sterimol/B1: 2.52077	Sterimol/B2: 3.36001	Sterimol/B3: 3.82093
Sterimol/B4: 8.69305	Sterimol/L: 13.0503

Surface and Volume Properties
Accessible surface: 480.554	Positive charged surface: 262.991	Negative charged surface: 217.563	Volume: 252.5
Hydrophobic surface: 245.949	Hydrophilic surface: 234.605

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:

MMs00015061
ACROSORGANICS-ZINC03645672