MMsINC Database Search


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MMsINC code: MMs00760747

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OCC(C)=C)c2)C(=O)C(Oc2cc(OC)ccc2)=C1C

InChI:

InChI=1/C21H20O5/c1-13(2)12-24-16-8-9-18-19(11-16)25-14(3)21(20(18)22)26-17-7-5-6-15(10-17)23-4/h5-11H,1,12H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.305 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.22063	SlogP: 4.5357	Reactive groups: 1

Topological Properties
Globularity: 0.0407228	Sterimol/B1: 2.43228	Sterimol/B2: 3.83806	Sterimol/B3: 3.84161
Sterimol/B4: 6.75932	Sterimol/L: 20.9981

Surface and Volume Properties
Accessible surface: 633.604	Positive charged surface: 394.029	Negative charged surface: 239.575	Volume: 342
Hydrophobic surface: 546.125	Hydrophilic surface: 87.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.