MMsINC Database Search


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MMsINC code: MMs00620870

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1ccc(cc1COC(=O)C)C(OC)=O

InChI:

InChI=1/C12H14O5/c1-8(13)17-7-10-6-9(12(14)16-3)4-5-11(10)15-2/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3754 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.20608	SlogP: 1.8113	Reactive groups: 0

Topological Properties
Globularity: 0.0232121	Sterimol/B1: 1.969	Sterimol/B2: 2.37725	Sterimol/B3: 2.38296
Sterimol/B4: 9.46853	Sterimol/L: 13.824

Surface and Volume Properties
Accessible surface: 476.423	Positive charged surface: 343.792	Negative charged surface: 132.631	Volume: 225.375
Hydrophobic surface: 385.061	Hydrophilic surface: 91.362

Pharmacophoric Properties
Hydrogen bond donors: 0	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.