MMsINC Database Search


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MMsINC code: MMs02424974

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)=116.902 kcal/mol

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

Topological Properties
Globularity: 0.145863	Sterimol/B1: 3.13897	Sterimol/B2: 3.5708	Sterimol/B3: 3.95679
Sterimol/B4: 4.91829	Sterimol/L: 13.5322

Surface and Volume Properties
Accessible surface: 452.234	Positive charged surface: 332.429	Negative charged surface: 119.805	Volume: 236.125
Hydrophobic surface: 296.946	Hydrophilic surface: 155.288

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.