MMsINC Database Search


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MMsINC code: MMs00839709

Type: Ionized
Formula: C₁₃H₁₃NO₅-2

SMILES:

O=C([O-])c1cc(NC(=O)CC(CC(=O)[O-])C)ccc1

InChI:

InChI=1/C13H15NO5/c1-8(6-12(16)17)5-11(15)14-10-4-2-3-9(7-10)13(18)19/h2-4,7-8H,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p-2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3103 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.55394	SlogP: -0.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0399275	Sterimol/B1: 2.30555	Sterimol/B2: 4.00553	Sterimol/B3: 4.55656
Sterimol/B4: 5.20811	Sterimol/L: 15.8375

Surface and Volume Properties
Accessible surface: 480.391	Positive charged surface: 233.376	Negative charged surface: 247.015	Volume: 241
Hydrophobic surface: 246.552	Hydrophilic surface: 233.839

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

MMs00839708
CHEMDIV-ZINC00206522