MMsINC Database Search


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MMsINC code: MMs00605249

Type: Neutral
Formula: C₁₄H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(NC(=O)C1CCCC1)C

InChI:

InChI=1/C14H18BrNO/c1-10(11-6-8-13(15)9-7-11)16-14(17)12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5134 kcal/mol

Physical Properties
Molecular Weight: 296.208 g/mol	logS: -4.28791	SlogP: 3.912	Reactive groups: 0

Topological Properties
Globularity: 0.0922651	Sterimol/B1: 2.15991	Sterimol/B2: 2.49629	Sterimol/B3: 4.25915
Sterimol/B4: 7.16668	Sterimol/L: 15.2932

Surface and Volume Properties
Accessible surface: 509.354	Positive charged surface: 285.812	Negative charged surface: 223.542	Volume: 261.125
Hydrophobic surface: 463.044	Hydrophilic surface: 46.31

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.