MMsINC Database Search


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MMsINC code: MMs01421478

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OCc1ccccc1OCC)=O

InChI:

InChI=1/C19H22O6/c1-5-24-15-9-7-6-8-13(15)12-25-19(20)14-10-11-16(21-2)18(23-4)17(14)22-3/h6-11H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.79 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -4.06324	SlogP: 3.7345	Reactive groups: 0

Topological Properties
Globularity: 0.0258232	Sterimol/B1: 3.07258	Sterimol/B2: 3.22185	Sterimol/B3: 3.49131
Sterimol/B4: 8.1139	Sterimol/L: 17.4763

Surface and Volume Properties
Accessible surface: 640.653	Positive charged surface: 485.091	Negative charged surface: 155.562	Volume: 333.625
Hydrophobic surface: 572.368	Hydrophilic surface: 68.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.