MMsINC Database Search


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MMsINC code: MMs02676242

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

O1C2C(OCC(O)C2O)COC1c1ccccc1

InChI:

InChI=1/C13H16O5/c14-9-6-16-10-7-17-13(18-12(10)11(9)15)8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10+,11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0437 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -1.55969	SlogP: 0.3167	Reactive groups: 0

Topological Properties
Globularity: 0.105327	Sterimol/B1: 3.27183	Sterimol/B2: 3.58484	Sterimol/B3: 3.59048
Sterimol/B4: 5.78436	Sterimol/L: 12.7598

Surface and Volume Properties
Accessible surface: 453.289	Positive charged surface: 315.146	Negative charged surface: 138.144	Volume: 230.75
Hydrophobic surface: 346.959	Hydrophilic surface: 106.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.