MMsINC Database Search


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MMsINC code: MMs02419016

Type: Neutral
Formula: C₁₃H₁₈O₆

SMILES:

O1C(CO)(C(O)C(O)C1CO)c1ccc(OC)cc1

InChI:

InChI=1/C13H18O6/c1-18-9-4-2-8(3-5-9)13(7-15)12(17)11(16)10(6-14)19-13/h2-5,10-12,14-17H,6-7H2,1H3/t10-,11+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.929 kcal/mol

Physical Properties
Molecular Weight: 270.281 g/mol	logS: -0.89014	SlogP: -0.6928	Reactive groups: 0

Topological Properties
Globularity: 0.194996	Sterimol/B1: 3.05673	Sterimol/B2: 4.36878	Sterimol/B3: 4.87125
Sterimol/B4: 5.72979	Sterimol/L: 13.591

Surface and Volume Properties
Accessible surface: 482.359	Positive charged surface: 371.115	Negative charged surface: 111.243	Volume: 245.375
Hydrophobic surface: 304.818	Hydrophilic surface: 177.541

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02419017
NCID-ZINC04962334