MMsINC Database Search


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MMsINC code: MMs03522685

Type: Ionized
Formula: C₁₀H₅O₆-3

SMILES:

O=C([O-])c1cc(C(=O)[O-])c(cc1C(=O)[O-])C

InChI:

InChI=1/C10H8O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5925 kcal/mol

Physical Properties
Molecular Weight: 221.144 g/mol	logS: -2.54835	SlogP: -2.91448	Reactive groups: 0

Topological Properties
Globularity: 0.0497543	Sterimol/B1: 2.762	Sterimol/B2: 2.98925	Sterimol/B3: 3.17845
Sterimol/B4: 6.01163	Sterimol/L: 10.438

Surface and Volume Properties
Accessible surface: 379.96	Positive charged surface: 118.229	Negative charged surface: 261.731	Volume: 177.875
Hydrophobic surface: 136.326	Hydrophilic surface: 243.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs03522684
PUBCHEM-ZINC06069800