MMsINC Database Search


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MMsINC code: MMs02424976

Type: Neutral
Formula: C₁₃H₁₈O₅

SMILES:

O1CC(O)C(O)C(O)C1(CO)c1ccc(cc1)C

InChI:

InChI=1/C13H18O5/c1-8-2-4-9(5-3-8)13(7-14)12(17)11(16)10(15)6-18-13/h2-5,10-12,14-17H,6-7H2,1H3/t10-,11-,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.497 kcal/mol

Physical Properties
Molecular Weight: 254.282 g/mol	logS: -1.31368	SlogP: -0.39298	Reactive groups: 0

Topological Properties
Globularity: 0.140732	Sterimol/B1: 3.01672	Sterimol/B2: 3.97915	Sterimol/B3: 4.10196
Sterimol/B4: 4.2394	Sterimol/L: 13.535

Surface and Volume Properties
Accessible surface: 451.416	Positive charged surface: 329.201	Negative charged surface: 122.216	Volume: 235.5
Hydrophobic surface: 293.828	Hydrophilic surface: 157.588

Pharmacophoric Properties
Hydrogen bond donors: 4	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.