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MMsINC code: MMs02233494

Type: Ionized
Formula: C₁₃H₁₀O₅-2

SMILES:

O=C([O-])c1ccccc1\C=C\C(=O)CCC(=O)[O-]

InChI:

InChI=1/C13H12O5/c14-10(7-8-12(15)16)6-5-9-3-1-2-4-11(9)13(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)/p-2/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5135 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -2.44559	SlogP: -0.8375	Reactive groups: 1

Topological Properties
Globularity: 0.0468317	Sterimol/B1: 2.53746	Sterimol/B2: 3.16643	Sterimol/B3: 3.32827
Sterimol/B4: 6.63549	Sterimol/L: 15.1994

Surface and Volume Properties
Accessible surface: 474.215	Positive charged surface: 210.935	Negative charged surface: 263.28	Volume: 223.625
Hydrophobic surface: 259.153	Hydrophilic surface: 215.062

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:

MMs02233493
NCID-ZINC01574263