MMsINC Database Search


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MMsINC code: MMs02190030

Type: Neutral
Formula: C₁₃H₁₄O₆

SMILES:

O1C(C(OC)=O)C(OC1c1ccccc1)C(OC)=O

InChI:

InChI=1/C13H14O6/c1-16-11(14)9-10(12(15)17-2)19-13(18-9)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3/t9-,10+,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0229 kcal/mol

Physical Properties
Molecular Weight: 266.249 g/mol	logS: -2.48963	SlogP: 0.9107	Reactive groups: 0

Topological Properties
Globularity: 0.0492746	Sterimol/B1: 2.516	Sterimol/B2: 2.6538	Sterimol/B3: 4.167
Sterimol/B4: 5.99258	Sterimol/L: 14.569

Surface and Volume Properties
Accessible surface: 470.766	Positive charged surface: 315.91	Negative charged surface: 154.857	Volume: 239.25
Hydrophobic surface: 383.356	Hydrophilic surface: 87.41

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.