MMsINC Database Search


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MMsINC code: MMs02450842

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1(O)C)c1cccc(OC)c1O

InChI:

InChI=1/C19H20O6/c1-10-17(11-5-4-6-13(22-3)18(11)20)12-7-15-16(24-9-23-15)8-14(12)25-19(10,2)21/h4-8,10,17,20-21H,9H2,1-3H3/t10-,17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.959 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.48929	SlogP: 2.9984	Reactive groups: 0

Topological Properties
Globularity: 0.173671	Sterimol/B1: 2.26362	Sterimol/B2: 3.72133	Sterimol/B3: 5.66688
Sterimol/B4: 8.39279	Sterimol/L: 14.0298

Surface and Volume Properties
Accessible surface: 552.642	Positive charged surface: 386.759	Negative charged surface: 165.883	Volume: 311.75
Hydrophobic surface: 368.18	Hydrophilic surface: 184.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.