MMsINC Database Search


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MMsINC code: MMs02906788

Type: Neutral
Formula: C₂₁H₂₅BrO₃

SMILES:

Brc1cc(ccc1OC(=O)CCCOc1cc(C)c(cc1)C(C)C)C

InChI:

InChI=1/C21H25BrO3/c1-14(2)18-9-8-17(13-16(18)4)24-11-5-6-21(23)25-20-10-7-15(3)12-19(20)22/h7-10,12-14H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6785 kcal/mol

Physical Properties
Molecular Weight: 405.332 g/mol	logS: -7.20204	SlogP: 5.95394	Reactive groups: 0

Topological Properties
Globularity: 0.0303637	Sterimol/B1: 3.6824	Sterimol/B2: 4.06099	Sterimol/B3: 4.416
Sterimol/B4: 4.82972	Sterimol/L: 21.4719

Surface and Volume Properties
Accessible surface: 684.44	Positive charged surface: 395.686	Negative charged surface: 288.754	Volume: 369.375
Hydrophobic surface: 609.598	Hydrophilic surface: 74.842

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.