MMsINC Database Search


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MMsINC code: MMs02496595

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1O)c1ccc(OC)cc1OC

InChI:

InChI=1/C19H20O6/c1-10-18(12-5-4-11(21-2)6-14(12)22-3)13-7-16-17(24-9-23-16)8-15(13)25-19(10)20/h4-8,10,18-20H,9H2,1-3H3/t10-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.071 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.39918	SlogP: 2.9113	Reactive groups: 0

Topological Properties
Globularity: 0.315416	Sterimol/B1: 2.29747	Sterimol/B2: 3.89515	Sterimol/B3: 7.44355
Sterimol/B4: 8.07905	Sterimol/L: 13.2663

Surface and Volume Properties
Accessible surface: 564.921	Positive charged surface: 430.684	Negative charged surface: 134.236	Volume: 312.625
Hydrophobic surface: 423.021	Hydrophilic surface: 141.9

Pharmacophoric Properties
Hydrogen bond donors: 1	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.