MMsINC Database Search


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MMsINC code: MMs03937601

Type: Neutral
Formula: C₁₅H₂₀O₆

SMILES:

O1C2C(OC(OC2)c2ccccc2)C(OC)C(O)C1OC

InChI:

InChI=1/C15H20O6/c1-17-13-11(16)15(18-2)20-10-8-19-14(21-12(10)13)9-6-4-3-5-7-9/h3-7,10-16H,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)=123.687 kcal/mol

Physical Properties
Molecular Weight: 296.319 g/mol	logS: -1.92824	SlogP: 0.9433	Reactive groups: 0

Topological Properties
Globularity: 0.145395	Sterimol/B1: 2.40547	Sterimol/B2: 2.52178	Sterimol/B3: 4.93185
Sterimol/B4: 7.55705	Sterimol/L: 13.911

Surface and Volume Properties
Accessible surface: 503.414	Positive charged surface: 377.232	Negative charged surface: 126.182	Volume: 271.75
Hydrophobic surface: 427.56	Hydrophilic surface: 75.854

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.