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MMsINC code: MMs02044196

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2c(ccc(OCC(OCC=C)=O)c2)C(C)=C(c2ccccc2)C1=O

InChI:

InChI=1/C21H18O5/c1-3-11-24-19(22)13-25-16-9-10-17-14(2)20(15-7-5-4-6-8-15)21(23)26-18(17)12-16/h3-10,12H,1,11,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.268 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.83367	SlogP: 3.6443	Reactive groups: 1

Topological Properties
Globularity: 0.0194066	Sterimol/B1: 2.18577	Sterimol/B2: 2.55902	Sterimol/B3: 3.77713
Sterimol/B4: 6.1632	Sterimol/L: 22.0452

Surface and Volume Properties
Accessible surface: 631.165	Positive charged surface: 351.991	Negative charged surface: 279.175	Volume: 334.375
Hydrophobic surface: 460.189	Hydrophilic surface: 170.976

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.