MMsINC Database Search


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MMsINC code: MMs02550353

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)C(OCC)=O

InChI:

InChI=1/C12H14O5/c1-4-17-12(14)11(13)8-5-6-9(15-2)10(7-8)16-3/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3058 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.52593	SlogP: 1.4496	Reactive groups: 0

Topological Properties
Globularity: 0.0157782	Sterimol/B1: 2.36247	Sterimol/B2: 2.43695	Sterimol/B3: 4.61238
Sterimol/B4: 4.94832	Sterimol/L: 15.0704

Surface and Volume Properties
Accessible surface: 475.347	Positive charged surface: 348.582	Negative charged surface: 126.765	Volume: 224
Hydrophobic surface: 358.488	Hydrophilic surface: 116.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.