MMsINC Database Search


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MMsINC code: MMs02450803

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.053 kcal/mol

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

Topological Properties
Globularity: 0.185639	Sterimol/B1: 2.5262	Sterimol/B2: 2.9239	Sterimol/B3: 5.4544
Sterimol/B4: 8.18109	Sterimol/L: 15.0027

Surface and Volume Properties
Accessible surface: 552.363	Positive charged surface: 394.558	Negative charged surface: 157.806	Volume: 312.125
Hydrophobic surface: 385.139	Hydrophilic surface: 167.224

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.