MMsINC Database Search


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MMsINC code: MMs00605316

Type: Neutral
Formula: C₁₂H₁₄BrNO

SMILES:

Brc1ccc(cc1)C(NC(=O)C1CC1)C

InChI:

InChI=1/C12H14BrNO/c1-8(14-12(15)10-2-3-10)9-4-6-11(13)7-5-9/h4-8,10H,2-3H2,1H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4296 kcal/mol

Physical Properties
Molecular Weight: 268.154 g/mol	logS: -3.25747	SlogP: 3.1318	Reactive groups: 0

Topological Properties
Globularity: 0.104379	Sterimol/B1: 2.24062	Sterimol/B2: 2.34183	Sterimol/B3: 4.34497
Sterimol/B4: 5.73748	Sterimol/L: 14.5012

Surface and Volume Properties
Accessible surface: 472.668	Positive charged surface: 230.388	Negative charged surface: 242.28	Volume: 232
Hydrophobic surface: 374.889	Hydrophilic surface: 97.779

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.