MMsINC Database Search


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MMsINC code: MMs02347229

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

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

InChI:

InChI=1/C12H14O4/c1-6(2)8-5-9(11(13)14)7(3)4-10(8)12(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0956 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -3.82286	SlogP: -0.15458	Reactive groups: 0

Topological Properties
Globularity: 0.123792	Sterimol/B1: 3.4096	Sterimol/B2: 3.716	Sterimol/B3: 5.00879
Sterimol/B4: 5.50358	Sterimol/L: 10.9955

Surface and Volume Properties
Accessible surface: 415.93	Positive charged surface: 206.636	Negative charged surface: 209.294	Volume: 208.375
Hydrophobic surface: 223.369	Hydrophilic surface: 192.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02347228
NCID-ZINC01722884