MMsINC Database Search


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MMsINC code: MMs03912630

Type: Neutral
Formula: C₁₂H₁₆O₅

SMILES:

O1C(CO)C(O)C(O)C1OCc1ccccc1

InChI:

InChI=1/C12H16O5/c13-6-9-10(14)11(15)12(17-9)16-7-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4623 kcal/mol

Physical Properties
Molecular Weight: 240.255 g/mol	logS: -1.06567	SlogP: -0.0914	Reactive groups: 0

Topological Properties
Globularity: 0.117905	Sterimol/B1: 3.50216	Sterimol/B2: 4.11602	Sterimol/B3: 4.17419
Sterimol/B4: 5.33598	Sterimol/L: 12.9334

Surface and Volume Properties
Accessible surface: 470.78	Positive charged surface: 310.815	Negative charged surface: 159.965	Volume: 225.5
Hydrophobic surface: 302.907	Hydrophilic surface: 167.873

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.