MMsINC Database Search


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MMsINC code: MMs02302402

Type: Neutral
Formula: C₁₂H₁₃BrNO+

SMILES:

BrCC(O)C[n+]1c2c(cccc2)ccc1

InChI:

InChI=1/C12H13BrNO/c13-8-11(15)9-14-7-3-5-10-4-1-2-6-12(10)14/h1-7,11,15H,8-9H2/q+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.477 kcal/mol

Physical Properties
Molecular Weight: 267.146 g/mol	logS: -2.73403	SlogP: 2.1495	Reactive groups: 1

Topological Properties
Globularity: 0.0776666	Sterimol/B1: 3.05997	Sterimol/B2: 3.09145	Sterimol/B3: 3.73164
Sterimol/B4: 6.97639	Sterimol/L: 12.2707

Surface and Volume Properties
Accessible surface: 435.467	Positive charged surface: 222.189	Negative charged surface: 207.743	Volume: 224.625
Hydrophobic surface: 287.852	Hydrophilic surface: 147.615

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

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.