MMsINC Database Search


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MMsINC code: MMs01225794

Type: Ionized
Formula: C₁₁H₁₃O₅-

SMILES:

O(C)c1c(OC)c(OC)ccc1CC(=O)[O-]

InChI:

InChI=1/C11H14O5/c1-14-8-5-4-7(6-9(12)13)10(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8923 kcal/mol

Physical Properties
Molecular Weight: 225.22 g/mol	logS: -1.82734	SlogP: 0.00477	Reactive groups: 0

Topological Properties
Globularity: 0.182814	Sterimol/B1: 3.08603	Sterimol/B2: 3.69653	Sterimol/B3: 4.42413
Sterimol/B4: 6.06615	Sterimol/L: 11.4895

Surface and Volume Properties
Accessible surface: 436.114	Positive charged surface: 319.598	Negative charged surface: 116.516	Volume: 209.625
Hydrophobic surface: 332.928	Hydrophilic surface: 103.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01225793
ENAMINE-ZINC00155416