MMsINC Database Search


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MMsINC code: MMs00524441

Type: Neutral
Formula: C₂₁H₂₂O₅

SMILES:

O(CC)c1cc2c(cc1OC)c(O)c(cc2)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H22O5/c1-5-26-20-11-14-6-8-15(21(22)16(14)12-19(20)25-4)13-7-9-17(23-2)18(10-13)24-3/h6-12,22H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.241 kcal/mol

Physical Properties
Molecular Weight: 354.402 g/mol	logS: -5.85592	SlogP: 4.6369	Reactive groups: 0

Topological Properties
Globularity: 0.043974	Sterimol/B1: 2.93621	Sterimol/B2: 3.7043	Sterimol/B3: 4.29609
Sterimol/B4: 7.14436	Sterimol/L: 18.9458

Surface and Volume Properties
Accessible surface: 641.574	Positive charged surface: 474.875	Negative charged surface: 149.79	Volume: 343.75
Hydrophobic surface: 555.934	Hydrophilic surface: 85.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.