MMsINC Database Search


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MMsINC code: MMs02791117

Type: Ionized
Formula: C₁₃H₁₁O₆-

SMILES:

O1c2c(C(=CC1=O)CC(=O)[O-])c(OC)cc(OC)c2

InChI:

InChI=1/C13H12O6/c1-17-8-5-9(18-2)13-7(3-11(14)15)4-12(16)19-10(13)6-8/h4-6H,3H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3145 kcal/mol

Physical Properties
Molecular Weight: 263.225 g/mol	logS: -3.01956	SlogP: 0.1462	Reactive groups: 0

Topological Properties
Globularity: 0.0550314	Sterimol/B1: 2.95543	Sterimol/B2: 3.57459	Sterimol/B3: 5.06
Sterimol/B4: 6.30925	Sterimol/L: 12.7716

Surface and Volume Properties
Accessible surface: 439.024	Positive charged surface: 275.149	Negative charged surface: 163.875	Volume: 227.625
Hydrophobic surface: 288.545	Hydrophilic surface: 150.479

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02791116
PUBCHEM-ZINC01237933