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MMsINC code: MMs01769550

Type: Neutral
Formula: C₂₁H₁₉BrO₄

SMILES:

Brc1cc2oc(-c3ccccc3)c(c2cc1OCC(C)=C)C(OCC)=O

InChI:

InChI=1/C21H19BrO4/c1-4-24-21(23)19-15-10-18(25-12-13(2)3)16(22)11-17(15)26-20(19)14-8-6-5-7-9-14/h5-11H,2,4,12H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7846 kcal/mol

Physical Properties
Molecular Weight: 415.283 g/mol	logS: -7.58828	SlogP: 5.9939	Reactive groups: 0

Topological Properties
Globularity: 0.029087	Sterimol/B1: 2.08314	Sterimol/B2: 2.5233	Sterimol/B3: 4.73313
Sterimol/B4: 10.6235	Sterimol/L: 17.7566

Surface and Volume Properties
Accessible surface: 654.827	Positive charged surface: 336.593	Negative charged surface: 313.265	Volume: 360.625
Hydrophobic surface: 549.979	Hydrophilic surface: 104.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.