MMsINC Database Search


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MMsINC code: MMs02813034

Type: Ionized
Formula: C₁₂H₁₁O₄-

SMILES:

O=C(CCCC(=O)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5889 kcal/mol

Physical Properties
Molecular Weight: 219.216 g/mol	logS: -2.24304	SlogP: 0.3586	Reactive groups: 0

Topological Properties
Globularity: 0.0137541	Sterimol/B1: 2.37445	Sterimol/B2: 2.3837	Sterimol/B3: 3.4453
Sterimol/B4: 4.50312	Sterimol/L: 15.7346

Surface and Volume Properties
Accessible surface: 437.96	Positive charged surface: 223.442	Negative charged surface: 214.519	Volume: 207.75
Hydrophobic surface: 271.969	Hydrophilic surface: 165.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02813033
PUBCHEM-ZINC01529739