MMsINC Database Search


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MMsINC code: MMs03301734

Type: Neutral
Formula: C₂₀H₂₅BrO

SMILES:

BrC(C(O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C20H25BrO/c1-11-7-13(3)17(14(4)8-11)19(21)20(22)18-15(5)9-12(2)10-16(18)6/h7-10,19-20,22H,1-6H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=236.52 kcal/mol

Physical Properties
Molecular Weight: 361.323 g/mol	logS: -6.86085	SlogP: 5.89772	Reactive groups: 0

Topological Properties
Globularity: 0.0436351	Sterimol/B1: 3.22164	Sterimol/B2: 4.2125	Sterimol/B3: 4.31768
Sterimol/B4: 5.13622	Sterimol/L: 16.1079

Surface and Volume Properties
Accessible surface: 545.297	Positive charged surface: 309.79	Negative charged surface: 235.507	Volume: 330.5
Hydrophobic surface: 487.072	Hydrophilic surface: 58.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.