MMsINC Database Search


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MMsINC code: MMs02329625

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O1C(C1C(OC)=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H14O5/c1-14-8-5-4-7(6-9(8)15-2)10-11(17-10)12(13)16-3/h4-6,10-11H,1-3H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9367 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.15885	SlogP: 1.4122	Reactive groups: 1

Topological Properties
Globularity: 0.0373476	Sterimol/B1: 2.31646	Sterimol/B2: 3.33357	Sterimol/B3: 3.5543
Sterimol/B4: 6.58404	Sterimol/L: 14.8626

Surface and Volume Properties
Accessible surface: 478.361	Positive charged surface: 367.972	Negative charged surface: 110.389	Volume: 223.375
Hydrophobic surface: 397.269	Hydrophilic surface: 81.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.