MMsINC Database Search


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MMsINC code: MMs03417057

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O=C([O-])C([NH2+]CCc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C12H15NO4/c14-11(15)8-10(12(16)17)13-7-6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.88056 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.55696	SlogP: -2.94903	Reactive groups: 0

Topological Properties
Globularity: 0.0563341	Sterimol/B1: 2.55635	Sterimol/B2: 3.77419	Sterimol/B3: 4.37497
Sterimol/B4: 4.44252	Sterimol/L: 13.7413

Surface and Volume Properties
Accessible surface: 447.289	Positive charged surface: 239.609	Negative charged surface: 207.68	Volume: 220.375
Hydrophobic surface: 277.707	Hydrophilic surface: 169.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs03417056
PUBCHEM-ZINC05851585