MMsINC Database Search


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MMsINC code: MMs02559671

Type: Ionized
Formula: C₁₁H₇O₆-

SMILES:

O1c2c(ccc(O)c2O)C(=CC1=O)CC(=O)[O-]

InChI:

InChI=1/C11H8O6/c12-7-2-1-6-5(3-8(13)14)4-9(15)17-11(6)10(7)16/h1-2,4,12,16H,3H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7005 kcal/mol

Physical Properties
Molecular Weight: 235.171 g/mol	logS: -2.1949	SlogP: -0.4598	Reactive groups: 0

Topological Properties
Globularity: 0.0534461	Sterimol/B1: 2.49826	Sterimol/B2: 2.94124	Sterimol/B3: 3.77203
Sterimol/B4: 7.09891	Sterimol/L: 11.0492

Surface and Volume Properties
Accessible surface: 391.874	Positive charged surface: 191.329	Negative charged surface: 200.545	Volume: 191.875
Hydrophobic surface: 162.762	Hydrophilic surface: 229.112

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:

MMs02559670
OTAVA-ZINC01237931