MMsINC Database Search


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MMsINC code: MMs01795046

Type: Neutral
Formula: C₂₂H₁₉BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)c(c1OC(=O)C=C(c1c2)CCCC)C

InChI:

InChI=1/C22H19BrO3/c1-3-4-5-15-10-20(24)26-22-13(2)21-18(11-17(15)22)19(12-25-21)14-6-8-16(23)9-7-14/h6-12H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8561 kcal/mol

Physical Properties
Molecular Weight: 411.295 g/mol	logS: -9.76963	SlogP: 6.66332	Reactive groups: 0

Topological Properties
Globularity: 0.111328	Sterimol/B1: 2.09366	Sterimol/B2: 2.43619	Sterimol/B3: 5.20644
Sterimol/B4: 11.0273	Sterimol/L: 16.128

Surface and Volume Properties
Accessible surface: 625.563	Positive charged surface: 321.532	Negative charged surface: 299.979	Volume: 355.875
Hydrophobic surface: 535.086	Hydrophilic surface: 90.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.