MMsINC Database Search


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MMsINC code: MMs00080267

Type: Neutral
Formula: C₁₄H₁₄BrNO

SMILES:

Brc1cc2c3c(n(c2cc1)CC)C(=O)CCC3

InChI:

InChI=1/C14H14BrNO/c1-2-16-12-7-6-9(15)8-11(12)10-4-3-5-13(17)14(10)16/h6-8H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8672 kcal/mol

Physical Properties
Molecular Weight: 292.176 g/mol	logS: -3.71178	SlogP: 4.20907	Reactive groups: 0

Topological Properties
Globularity: 0.0789931	Sterimol/B1: 2.06452	Sterimol/B2: 2.54983	Sterimol/B3: 3.67487
Sterimol/B4: 9.11315	Sterimol/L: 11.8899

Surface and Volume Properties
Accessible surface: 465.897	Positive charged surface: 244.932	Negative charged surface: 214.995	Volume: 245.75
Hydrophobic surface: 408.13	Hydrophilic surface: 57.767

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.