MMsINC Database Search


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MMsINC code: MMs00442515

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

O1CCOc2c1cc(cc2)CCC(=O)[O-]

InChI:

InChI=1/C11H12O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1,3,7H,2,4-6H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0778 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -1.80772	SlogP: 0.14027	Reactive groups: 0

Topological Properties
Globularity: 0.0598656	Sterimol/B1: 2.65641	Sterimol/B2: 3.03159	Sterimol/B3: 3.06555
Sterimol/B4: 5.29015	Sterimol/L: 13.4146

Surface and Volume Properties
Accessible surface: 406.993	Positive charged surface: 258.725	Negative charged surface: 148.268	Volume: 189.75
Hydrophobic surface: 285.848	Hydrophilic surface: 121.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00442514
ASINEX-ZINC06678118