MMsINC Database Search


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MMsINC code: MMs00759074

Type: Neutral
Formula: C₁₄H₂₂O₇

SMILES:

O1C2C(OC1(C)C)C1OC(OC1OC2COC(=O)C)(C)C

InChI:

InChI=1/C14H22O7/c1-7(15)16-6-8-9-10(19-13(2,3)18-9)11-12(17-8)21-14(4,5)20-11/h8-12H,6H2,1-5H3/t8-,9-,10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7539 kcal/mol

Physical Properties
Molecular Weight: 302.323 g/mol	logS: -2.46728	SlogP: 0.946	Reactive groups: 0

Topological Properties
Globularity: 0.113092	Sterimol/B1: 2.60533	Sterimol/B2: 3.81994	Sterimol/B3: 3.86867
Sterimol/B4: 7.56021	Sterimol/L: 14.1871

Surface and Volume Properties
Accessible surface: 529.556	Positive charged surface: 341.336	Negative charged surface: 188.22	Volume: 276.75
Hydrophobic surface: 345.146	Hydrophilic surface: 184.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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.