MMsINC Database Search


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MMsINC code: MMs00482370

Type: Ionized
Formula: C₁₃H₁₅N₂O₅-

SMILES:

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

InChI:

InChI=1/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/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)=17.3195 kcal/mol

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

Topological Properties
Globularity: 0.0799473	Sterimol/B1: 2.52438	Sterimol/B2: 4.2085	Sterimol/B3: 4.55017
Sterimol/B4: 4.90199	Sterimol/L: 15.0754

Surface and Volume Properties
Accessible surface: 483.995	Positive charged surface: 254.687	Negative charged surface: 229.308	Volume: 251.75
Hydrophobic surface: 257.074	Hydrophilic surface: 226.921

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:

MMs00482369
BACHEM-ZINC01579638