MMsINC Database Search


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MMsINC code: MMs03286591

Type: Neutral
Formula: C₁₆H₂₀O₆

SMILES:

O1C(OC2C(OC3OC(OC23)(C)C)C1CO)c1ccccc1

InChI:

InChI=1/C16H20O6/c1-16(2)21-13-12-11(19-15(13)22-16)10(8-17)18-14(20-12)9-6-4-3-5-7-9/h3-7,10-15,17H,8H2,1-2H3/t10-,11-,12+,13-,14+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0381 kcal/mol

Physical Properties
Molecular Weight: 308.33 g/mol	logS: -2.78746	SlogP: 1.4334	Reactive groups: 0

Topological Properties
Globularity: 0.0526214	Sterimol/B1: 2.67242	Sterimol/B2: 3.84064	Sterimol/B3: 5.49372
Sterimol/B4: 5.52847	Sterimol/L: 15.2828

Surface and Volume Properties
Accessible surface: 531.133	Positive charged surface: 346.289	Negative charged surface: 184.843	Volume: 281.75
Hydrophobic surface: 384.321	Hydrophilic surface: 146.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.