MMsINC Database Search


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MMsINC code: MMs03076260

Type: Neutral
Formula: C₁₃H₂₂O₇

SMILES:

O1C2OC(OC2C(O)C1C(O)COC(=O)CCC)(C)C

InChI:

InChI=1/C13H22O7/c1-4-5-8(15)17-6-7(14)10-9(16)11-12(18-10)20-13(2,3)19-11/h7,9-12,14,16H,4-6H2,1-3H3/t7-,9+,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7066 kcal/mol

Physical Properties
Molecular Weight: 290.312 g/mol	logS: -1.63469	SlogP: -0.0721	Reactive groups: 1

Topological Properties
Globularity: 0.0551528	Sterimol/B1: 3.23371	Sterimol/B2: 3.47245	Sterimol/B3: 3.93917
Sterimol/B4: 5.04534	Sterimol/L: 17.7368

Surface and Volume Properties
Accessible surface: 539.029	Positive charged surface: 385.338	Negative charged surface: 153.691	Volume: 270.25
Hydrophobic surface: 324.675	Hydrophilic surface: 214.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.