MMsINC Database Search


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MMsINC code: MMs02496667

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1(O)C)c1cccc(OC)c1OC

InChI:

InChI=1/C20H22O6/c1-11-18(12-6-5-7-14(22-3)19(12)23-4)13-8-16-17(25-10-24-16)9-15(13)26-20(11,2)21/h5-9,11,18,21H,10H2,1-4H3/t11-,18+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.513 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -3.90162	SlogP: 3.3014	Reactive groups: 0

Topological Properties
Globularity: 0.254582	Sterimol/B1: 2.6257	Sterimol/B2: 3.98443	Sterimol/B3: 5.43573
Sterimol/B4: 8.89655	Sterimol/L: 12.9395

Surface and Volume Properties
Accessible surface: 564.22	Positive charged surface: 424.426	Negative charged surface: 139.794	Volume: 328
Hydrophobic surface: 436.21	Hydrophilic surface: 128.01

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.