MMsINC Database Search


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MMsINC code: MMs02229706

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CCC

InChI:

InChI=1/C11H12O4/c1-2-7-15-11(14)9-6-4-3-5-8(9)10(12)13/h3-6H,2,7H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3425 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -2.52544	SlogP: 0.6169	Reactive groups: 0

Topological Properties
Globularity: 0.0671247	Sterimol/B1: 2.68579	Sterimol/B2: 4.18375	Sterimol/B3: 4.27298
Sterimol/B4: 5.13024	Sterimol/L: 13.1377

Surface and Volume Properties
Accessible surface: 418.155	Positive charged surface: 230.608	Negative charged surface: 187.547	Volume: 195.875
Hydrophobic surface: 287.91	Hydrophilic surface: 130.245

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:

MMs02229705
NCID-ZINC01569013