MMsINC Database Search


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MMsINC code: MMs01877253

Type: Neutral
Formula: C₂₁H₁₇BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C=C(c1c2)CCCC

InChI:

InChI=1/C21H17BrO3/c1-2-3-4-14-9-21(23)25-20-11-19-17(10-16(14)20)18(12-24-19)13-5-7-15(22)8-6-13/h5-12H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7899 kcal/mol

Physical Properties
Molecular Weight: 397.268 g/mol	logS: -9.60916	SlogP: 6.3549	Reactive groups: 0

Topological Properties
Globularity: 0.106411	Sterimol/B1: 2.10504	Sterimol/B2: 2.53102	Sterimol/B3: 5.15017
Sterimol/B4: 10.1778	Sterimol/L: 14.6822

Surface and Volume Properties
Accessible surface: 610.712	Positive charged surface: 294.362	Negative charged surface: 310.877	Volume: 341
Hydrophobic surface: 507.004	Hydrophilic surface: 103.708

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.