MMsINC Database Search


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MMsINC code: MMs03418855

Type: Neutral
Formula: C₂₁H₂₂O₅

SMILES:

O1CC(=Cc2c1cc(O)c(CC=C(C)C)c2OC)c1ccc(O)cc1O

InChI:

InChI=1/C21H22O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7-10,22-24H,6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.195 kcal/mol

Physical Properties
Molecular Weight: 354.402 g/mol	logS: -4.62446	SlogP: 4.25367	Reactive groups: 0

Topological Properties
Globularity: 0.0798562	Sterimol/B1: 2.44371	Sterimol/B2: 3.03248	Sterimol/B3: 4.8694
Sterimol/B4: 7.56738	Sterimol/L: 17.2882

Surface and Volume Properties
Accessible surface: 603.177	Positive charged surface: 416.534	Negative charged surface: 186.643	Volume: 342.5
Hydrophobic surface: 433.443	Hydrophilic surface: 169.734

Pharmacophoric Properties
Hydrogen bond donors: 3	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.