MMsINC Database Search


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MMsINC code: MMs00348332

Type: Ionized
Formula: C₁₁H₁₃O₄-

SMILES:

O(C(CC)C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C11H14O4/c1-3-10(11(12)13)15-9-6-4-8(14-2)5-7-9/h4-7,10H,3H2,1-2H3,(H,12,13)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1714 kcal/mol

Physical Properties
Molecular Weight: 209.221 g/mol	logS: -2.27091	SlogP: 0.6025	Reactive groups: 0

Topological Properties
Globularity: 0.0455216	Sterimol/B1: 2.7603	Sterimol/B2: 2.84806	Sterimol/B3: 3.43497
Sterimol/B4: 5.89782	Sterimol/L: 13.7284

Surface and Volume Properties
Accessible surface: 422.992	Positive charged surface: 261.287	Negative charged surface: 161.704	Volume: 201.375
Hydrophobic surface: 312.087	Hydrophilic surface: 110.905

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00348331
ASINEX-ZINC04520668