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MMsINC code: MMs02336422

Type: Ionized
Formula: C₁₃H₁₂O₅-2

SMILES:

O=C([O-])c1ccccc1CCC(=O)CCC(=O)[O-]

InChI:

InChI=1/C13H14O5/c14-10(7-8-12(15)16)6-5-9-3-1-2-4-11(9)13(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2371 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -1.88316	SlogP: -0.91813	Reactive groups: 1

Topological Properties
Globularity: 0.0637172	Sterimol/B1: 2.43457	Sterimol/B2: 3.27789	Sterimol/B3: 3.81156
Sterimol/B4: 6.58812	Sterimol/L: 15.2188

Surface and Volume Properties
Accessible surface: 464.998	Positive charged surface: 226.154	Negative charged surface: 238.844	Volume: 227.875
Hydrophobic surface: 265.421	Hydrophilic surface: 199.577

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

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:

MMs02336421
NCID-ZINC01708620