MMsINC Database Search


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MMsINC code: MMs03926452

Type: Neutral
Formula: C₁₅H₂₀O₆

SMILES:

O1C2C(OC(OC2)c2ccccc2)C(OC)C(OC)C1O

InChI:

InChI=1/C15H20O6/c1-17-12-11-10(20-14(16)13(12)18-2)8-19-15(21-11)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)=92.0858 kcal/mol

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

Topological Properties
Globularity: 0.142528	Sterimol/B1: 2.47949	Sterimol/B2: 4.57458	Sterimol/B3: 5.21453
Sterimol/B4: 5.81587	Sterimol/L: 14.1135

Surface and Volume Properties
Accessible surface: 521.288	Positive charged surface: 405.001	Negative charged surface: 116.287	Volume: 275.75
Hydrophobic surface: 457.044	Hydrophilic surface: 64.244

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.