MMsINC Database Search


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MMsINC code: MMs01896711

Type: Ionized
Formula: C₁₃H₁₁O₅-

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)\C=C(\O)/C(=O)[O-]

InChI:

InChI=1/C13H12O5/c1-18-11-6-3-9(4-7-11)2-5-10(14)8-12(15)13(16)17/h2-8,15H,1H3,(H,16,17)/p-1/b5-2+,12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3477 kcal/mol

Physical Properties
Molecular Weight: 247.226 g/mol	logS: -2.68218	SlogP: 0.4693	Reactive groups: 1

Topological Properties
Globularity: 0.0402482	Sterimol/B1: 2.46888	Sterimol/B2: 3.10237	Sterimol/B3: 3.58319
Sterimol/B4: 5.27256	Sterimol/L: 16.3252

Surface and Volume Properties
Accessible surface: 470.439	Positive charged surface: 254.505	Negative charged surface: 215.934	Volume: 228.5
Hydrophobic surface: 306.966	Hydrophilic surface: 163.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01896705
IBS-ZINC04812997