MMsINC Database Search


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MMsINC code: MMs02279000

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O(C)c1cc(OC)cc(O)c1-c1c2c(ccc1CO)cccc2

InChI:

InChI=1/C19H18O4/c1-22-14-9-16(21)19(17(10-14)23-2)18-13(11-20)8-7-12-5-3-4-6-15(12)18/h3-10,20-21H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.929 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.19897	SlogP: 3.9883	Reactive groups: 0

Topological Properties
Globularity: 0.286725	Sterimol/B1: 3.13823	Sterimol/B2: 4.68314	Sterimol/B3: 6.96347
Sterimol/B4: 6.99775	Sterimol/L: 14.5306

Surface and Volume Properties
Accessible surface: 544.332	Positive charged surface: 376.417	Negative charged surface: 160.494	Volume: 299.75
Hydrophobic surface: 438.806	Hydrophilic surface: 105.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.