MMsINC Database Search


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MMsINC code: MMs00166102

Type: Neutral
Formula: C₁₁H₁₄BrNO

SMILES:

BrC(C(=O)NCCc1ccccc1)C

InChI:

InChI=1/C11H14BrNO/c1-9(12)11(14)13-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5438 kcal/mol

Physical Properties
Molecular Weight: 256.143 g/mol	logS: -3.01322	SlogP: 2.54857	Reactive groups: 0

Topological Properties
Globularity: 0.0567297	Sterimol/B1: 2.89386	Sterimol/B2: 3.08049	Sterimol/B3: 3.67375
Sterimol/B4: 5.01954	Sterimol/L: 14.6602

Surface and Volume Properties
Accessible surface: 455.605	Positive charged surface: 238.277	Negative charged surface: 217.328	Volume: 219.5
Hydrophobic surface: 312.649	Hydrophilic surface: 142.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.