MMsINC Database Search


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MMsINC code: MMs00112218

Type: Ionized
Formula: C₁₃H₁₁O₆-

SMILES:

o1c2c(cc1)c(OC)c(\C=C\C(=O)[O-])c(O)c2OC

InChI:

InChI=1/C13H12O6/c1-17-11-7(3-4-9(14)15)10(16)13(18-2)12-8(11)5-6-19-12/h3-6,16H,1-2H3,(H,14,15)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9985 kcal/mol

Physical Properties
Molecular Weight: 263.225 g/mol	logS: -3.30469	SlogP: 0.9187	Reactive groups: 0

Topological Properties
Globularity: 0.0615734	Sterimol/B1: 2.20621	Sterimol/B2: 2.65722	Sterimol/B3: 3.2905
Sterimol/B4: 7.6946	Sterimol/L: 12.6661

Surface and Volume Properties
Accessible surface: 460.331	Positive charged surface: 280.258	Negative charged surface: 175.518	Volume: 230.875
Hydrophobic surface: 299.603	Hydrophilic surface: 160.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00112217
ASINEX-ZINC00296244