MMsINC Database Search


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MMsINC code: MMs02662769

Type: Neutral
Formula: C₁₃H₁₈BrNO

SMILES:

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

InChI:

InChI=1/C13H18BrNO/c1-9(2)8-10(3)15-13(16)11-4-6-12(14)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8248 kcal/mol

Physical Properties
Molecular Weight: 284.197 g/mol	logS: -4.50803	SlogP: 3.6135	Reactive groups: 0

Topological Properties
Globularity: 0.137569	Sterimol/B1: 2.14126	Sterimol/B2: 3.80443	Sterimol/B3: 5.18408
Sterimol/B4: 5.26257	Sterimol/L: 14.6076

Surface and Volume Properties
Accessible surface: 495.114	Positive charged surface: 255.919	Negative charged surface: 239.196	Volume: 253
Hydrophobic surface: 405.18	Hydrophilic surface: 89.934

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.