MMsINC Database Search


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MMsINC code: MMs00093628

Type: Neutral
Formula: C₁₃H₁₆BrNO

SMILES:

Brc1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C13H16BrNO/c1-10-6-8-15(9-7-10)13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7952 kcal/mol

Physical Properties
Molecular Weight: 282.181 g/mol	logS: -3.78478	SlogP: 3.3212	Reactive groups: 0

Topological Properties
Globularity: 0.115635	Sterimol/B1: 2.51544	Sterimol/B2: 2.80256	Sterimol/B3: 4.26669
Sterimol/B4: 5.3943	Sterimol/L: 14.5801

Surface and Volume Properties
Accessible surface: 466.952	Positive charged surface: 259.978	Negative charged surface: 206.974	Volume: 241.875
Hydrophobic surface: 414.266	Hydrophilic surface: 52.686

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