MMsINC Database Search


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MMsINC code: MMs03760042

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O1CC(Cc2cc(O)c(O)cc2)C(Cc2cc(OC)c(O)cc2)C1=O

InChI:

InChI=1/C19H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-13(10-25-19(14)23)6-11-2-4-15(20)17(22)8-11/h2-5,8-9,13-14,20-22H,6-7,10H2,1H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6439 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -2.60363	SlogP: 2.38634	Reactive groups: 0

Topological Properties
Globularity: 0.0492741	Sterimol/B1: 2.31147	Sterimol/B2: 2.52514	Sterimol/B3: 4.04805
Sterimol/B4: 7.70752	Sterimol/L: 17.5924

Surface and Volume Properties
Accessible surface: 588.6	Positive charged surface: 394.265	Negative charged surface: 194.335	Volume: 319
Hydrophobic surface: 382.998	Hydrophilic surface: 205.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.