MMsINC Database Search


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MMsINC code: MMs02510261

Type: Ionized
Formula: C₁₂H₁₃O₅-

SMILES:

o1c2c(CCCC2)c(C(OC)=O)c1CC(=O)[O-]

InChI:

InChI=1/C12H14O5/c1-16-12(15)11-7-4-2-3-5-8(7)17-9(11)6-10(13)14/h2-6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4888 kcal/mol

Physical Properties
Molecular Weight: 237.231 g/mol	logS: -2.89831	SlogP: 0.23731	Reactive groups: 0

Topological Properties
Globularity: 0.0736415	Sterimol/B1: 2.41662	Sterimol/B2: 2.59851	Sterimol/B3: 3.62873
Sterimol/B4: 7.30188	Sterimol/L: 12.4318

Surface and Volume Properties
Accessible surface: 433.971	Positive charged surface: 298.418	Negative charged surface: 135.553	Volume: 214.375
Hydrophobic surface: 315.48	Hydrophilic surface: 118.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02510260
NCID-ZINC05888610