MMsINC Database Search


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MMsINC code: MMs02383691

Type: Neutral
Formula: C₈H₁₄O₆

SMILES:

O1COC2C(OCOC2CO)C1CO

InChI:

InChI=1/C8H14O6/c9-1-5-7-8(14-3-11-5)6(2-10)12-4-13-7/h5-10H,1-4H2/t5-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0375 kcal/mol

Physical Properties
Molecular Weight: 206.194 g/mol	logS: 0.5353	SlogP: -1.546	Reactive groups: 0

Topological Properties
Globularity: 0.19073	Sterimol/B1: 2.18725	Sterimol/B2: 3.55557	Sterimol/B3: 3.71617
Sterimol/B4: 5.74402	Sterimol/L: 11.6612

Surface and Volume Properties
Accessible surface: 379.103	Positive charged surface: 309.304	Negative charged surface: 69.7989	Volume: 175
Hydrophobic surface: 196.126	Hydrophilic surface: 182.977

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.