MMsINC Database Search


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MMsINC code: MMs01085261

Type: Neutral
Formula: C₁₁H₁₄BrNO

SMILES:

BrC(C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C11H14BrNO/c1-8(12)11(14)13-9(2)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,14)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4086 kcal/mol

Physical Properties
Molecular Weight: 256.143 g/mol	logS: -3.27896	SlogP: 3.1626	Reactive groups: 0

Topological Properties
Globularity: 0.114066	Sterimol/B1: 2.25279	Sterimol/B2: 2.39485	Sterimol/B3: 5.51163
Sterimol/B4: 5.68092	Sterimol/L: 13.2112

Surface and Volume Properties
Accessible surface: 448.567	Positive charged surface: 219.057	Negative charged surface: 229.51	Volume: 222.625
Hydrophobic surface: 296.207	Hydrophilic surface: 152.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.