MMsINC Database Search


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MMsINC code: MMs00005475

Type: Ionized
Formula: C₁₁H₁₃O₄-

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)[O-]

InChI:

InChI=1/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9422 kcal/mol

Physical Properties
Molecular Weight: 209.221 g/mol	logS: -2.36991	SlogP: 0.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0343154	Sterimol/B1: 2.38387	Sterimol/B2: 2.38474	Sterimol/B3: 5.70156
Sterimol/B4: 5.87136	Sterimol/L: 12.7288

Surface and Volume Properties
Accessible surface: 440.95	Positive charged surface: 277.792	Negative charged surface: 163.158	Volume: 203.875
Hydrophobic surface: 300.254	Hydrophilic surface: 140.696

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:

MMs00005474
ACROSORGANICS-ZINC00156673