MMsINC Database Search


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MMsINC code: MMs02813470

Type: Neutral
Formula: C₂₂H₂₈O₅

SMILES:

O1C(C(C)C(C)C1c1cc(OC)c(OC)cc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.075 kcal/mol

Physical Properties
Molecular Weight: 372.461 g/mol	logS: -4.42642	SlogP: 4.9968	Reactive groups: 0

Topological Properties
Globularity: 0.119195	Sterimol/B1: 2.84189	Sterimol/B2: 2.99175	Sterimol/B3: 6.29101
Sterimol/B4: 7.03	Sterimol/L: 17.5076

Surface and Volume Properties
Accessible surface: 650.813	Positive charged surface: 526.873	Negative charged surface: 123.941	Volume: 372
Hydrophobic surface: 574.911	Hydrophilic surface: 75.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.