MMsINC Database Search


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MMsINC code: MMs01872231

Type: Neutral
Formula: C₁₈H₂₀O₇

SMILES:

O1CCOc2cc(O)ccc2OCCOc2cc(O)ccc2OCC1

InChI:

InChI=1/C18H20O7/c19-13-2-4-16-17(11-13)24-8-6-21-5-7-22-15-3-1-14(20)12-18(15)25-10-9-23-16/h1-4,11-12,19-20H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.096 kcal/mol

Physical Properties
Molecular Weight: 348.351 g/mol	logS: -2.94832	SlogP: 2.3434	Reactive groups: 0

Topological Properties
Globularity: 0.0316729	Sterimol/B1: 2.53441	Sterimol/B2: 3.56784	Sterimol/B3: 4.75069
Sterimol/B4: 5.75206	Sterimol/L: 16.2813

Surface and Volume Properties
Accessible surface: 567.005	Positive charged surface: 419.914	Negative charged surface: 147.091	Volume: 315.375
Hydrophobic surface: 445.058	Hydrophilic surface: 121.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.