MMsINC Database Search


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MMsINC code: MMs03360047

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C(=O)C)c1cc(C)c(C(OC)=O)c(O)c1C

InChI:

InChI=1/C12H14O5/c1-6-5-9(17-8(3)13)7(2)11(14)10(6)12(15)16-4/h5,14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5181 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.39257	SlogP: 1.72094	Reactive groups: 0

Topological Properties
Globularity: 0.0410992	Sterimol/B1: 2.22988	Sterimol/B2: 2.61092	Sterimol/B3: 3.43819
Sterimol/B4: 6.90057	Sterimol/L: 14.1221

Surface and Volume Properties
Accessible surface: 456.332	Positive charged surface: 292.221	Negative charged surface: 164.11	Volume: 222.875
Hydrophobic surface: 347.46	Hydrophilic surface: 108.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.