MMsINC Database Search


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MMsINC code: MMs02336769

Type: Ionized
Formula: C₁₂H₁₀O₄-2

SMILES:

O=C([O-])C1c2c(CC1CC(=O)[O-])cccc2

InChI:

InChI=1/C12H12O4/c13-10(14)6-8-5-7-3-1-2-4-9(7)11(8)12(15)16/h1-4,8,11H,5-6H2,(H,13,14)(H,15,16)/p-2/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5874 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.26262	SlogP: -1.16763	Reactive groups: 0

Topological Properties
Globularity: 0.0799549	Sterimol/B1: 2.947	Sterimol/B2: 3.12373	Sterimol/B3: 3.48993
Sterimol/B4: 6.48138	Sterimol/L: 12.4332

Surface and Volume Properties
Accessible surface: 400.013	Positive charged surface: 185.791	Negative charged surface: 214.222	Volume: 196.375
Hydrophobic surface: 233.104	Hydrophilic surface: 166.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02336768
NCID-ZINC01709111