MMsINC Database Search


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MMsINC code: MMs03343194

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1(O)C)c1ccccc1OCC

InChI:

InChI=1/C20H22O5/c1-4-22-15-8-6-5-7-13(15)19-12(2)20(3,21)25-16-10-18-17(9-14(16)19)23-11-24-18/h5-10,12,19,21H,4,11H2,1-3H3/t12-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9015 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -4.17845	SlogP: 3.6829	Reactive groups: 0

Topological Properties
Globularity: 0.322724	Sterimol/B1: 2.15563	Sterimol/B2: 5.03308	Sterimol/B3: 6.84408
Sterimol/B4: 8.10001	Sterimol/L: 13.1423

Surface and Volume Properties
Accessible surface: 576.91	Positive charged surface: 390.815	Negative charged surface: 186.094	Volume: 325.125
Hydrophobic surface: 422.627	Hydrophilic surface: 154.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.