MMsINC Database Search


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MMsINC code: MMs01896706

Type: Tautomer
Formula: C₁₃H₁₂O₅

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/h2-8,14H,1H3,(H,16,17)/b5-2+,10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6229 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -2.42173	SlogP: 1.804	Reactive groups: 1

Topological Properties
Globularity: 0.00367583	Sterimol/B1: 2.37361	Sterimol/B2: 2.37671	Sterimol/B3: 2.54135
Sterimol/B4: 5.90789	Sterimol/L: 17.2357

Surface and Volume Properties
Accessible surface: 475.335	Positive charged surface: 273.419	Negative charged surface: 201.916	Volume: 228.25
Hydrophobic surface: 302.077	Hydrophilic surface: 173.258

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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