MMsINC Database Search


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MMsINC code: MMs02327347

Type: Neutral
Formula: C₉H₁₁BrNO+

SMILES:

BrCC[n+]1cc(ccc1)C(=O)C

InChI:

InChI=1/C9H11BrNO/c1-8(12)9-3-2-5-11(7-9)6-4-10/h2-3,5,7H,4,6H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4282 kcal/mol

Physical Properties
Molecular Weight: 229.097 g/mol	logS: -1.40216	SlogP: 1.838	Reactive groups: 1

Topological Properties
Globularity: 0.0602033	Sterimol/B1: 2.68429	Sterimol/B2: 2.86124	Sterimol/B3: 3.44473
Sterimol/B4: 5.19236	Sterimol/L: 13.0218

Surface and Volume Properties
Accessible surface: 397.909	Positive charged surface: 218.682	Negative charged surface: 179.227	Volume: 188.625
Hydrophobic surface: 230.065	Hydrophilic surface: 167.844

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