MMsINC Database Search


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MMsINC code: MMs00785197

Type: Ionized
Formula: C₁₃H₁₅O₄-

SMILES:

OC(=O)CC(CCc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C13H16O4/c14-12(15)8-11(9-13(16)17)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3833 kcal/mol

Physical Properties
Molecular Weight: 235.259 g/mol	logS: -2.34088	SlogP: 0.85007	Reactive groups: 0

Topological Properties
Globularity: 0.0940982	Sterimol/B1: 2.85491	Sterimol/B2: 3.78488	Sterimol/B3: 4.00428
Sterimol/B4: 4.32114	Sterimol/L: 13.9603

Surface and Volume Properties
Accessible surface: 452.467	Positive charged surface: 249.778	Negative charged surface: 202.689	Volume: 230.125
Hydrophobic surface: 289.27	Hydrophilic surface: 163.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00785196
CHEMBRIDGE-ZINC04755727