MMsINC Database Search


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MMsINC code: MMs02380078

Type: Neutral
Formula: C₁₉H₂₁BrO

SMILES:

BrCC(=O)c1cc2c(c3c(cc2CC)C(CCC3)C)cc1

InChI:

InChI=1/C19H21BrO/c1-3-13-9-17-12(2)5-4-6-15(17)16-8-7-14(10-18(13)16)19(21)11-20/h7-10,12H,3-6,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.377 kcal/mol

Physical Properties
Molecular Weight: 345.28 g/mol	logS: -8.0418	SlogP: 5.41954	Reactive groups: 1

Topological Properties
Globularity: 0.0569922	Sterimol/B1: 2.22128	Sterimol/B2: 2.4889	Sterimol/B3: 4.3687
Sterimol/B4: 8.35996	Sterimol/L: 16.0574

Surface and Volume Properties
Accessible surface: 545.286	Positive charged surface: 305.843	Negative charged surface: 230.027	Volume: 312
Hydrophobic surface: 379.436	Hydrophilic surface: 165.85

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

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.