MMsINC Database Search


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MMsINC code: MMs03229122

Type: Neutral
Formula: C₁₄H₂₀O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCCc1ccccc1

InChI:

InChI=1/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9889 kcal/mol

Physical Properties
Molecular Weight: 284.308 g/mol	logS: -0.9246	SlogP: -0.95443	Reactive groups: 0

Topological Properties
Globularity: 0.0797217	Sterimol/B1: 3.26627	Sterimol/B2: 3.53407	Sterimol/B3: 4.5767
Sterimol/B4: 4.97175	Sterimol/L: 14.7555

Surface and Volume Properties
Accessible surface: 519.878	Positive charged surface: 369.249	Negative charged surface: 150.629	Volume: 265.625
Hydrophobic surface: 346.675	Hydrophilic surface: 173.203

Pharmacophoric Properties
Hydrogen bond donors: 4	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.