MMsINC Database Search


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MMsINC code: MMs03400471

Type: Ionized
Formula: C₁₃H₁₂O₆-2

SMILES:

O(C(=O)c1ccc(cc1C(=O)[O-])C(=O)[O-])CCCC

InChI:

InChI=1/C13H14O6/c1-2-3-6-19-13(18)9-5-4-8(11(14)15)7-10(9)12(16)17/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3399 kcal/mol

Physical Properties
Molecular Weight: 264.233 g/mol	logS: -3.27051	SlogP: -0.6295	Reactive groups: 0

Topological Properties
Globularity: 0.0644606	Sterimol/B1: 2.48821	Sterimol/B2: 3.47127	Sterimol/B3: 4.902
Sterimol/B4: 5.85429	Sterimol/L: 15.8812

Surface and Volume Properties
Accessible surface: 486.461	Positive charged surface: 247.414	Negative charged surface: 239.047	Volume: 235.625
Hydrophobic surface: 268.129	Hydrophilic surface: 218.332

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:

MMs03400470
PUBCHEM-ZINC05821420