MMsINC Database Search


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MMsINC code: MMs00772273

Type: Neutral
Formula: C₁₁H₁₄BrNO

SMILES:

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

InChI:

InChI=1/C11H14BrNO/c1-3-11(13-8(2)14)9-4-6-10(12)7-5-9/h4-7,11H,3H2,1-2H3,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7963 kcal/mol

Physical Properties
Molecular Weight: 256.143 g/mol	logS: -3.15774	SlogP: 3.1318	Reactive groups: 0

Topological Properties
Globularity: 0.141423	Sterimol/B1: 2.22587	Sterimol/B2: 2.66517	Sterimol/B3: 3.86139
Sterimol/B4: 6.34868	Sterimol/L: 13.1867

Surface and Volume Properties
Accessible surface: 438.893	Positive charged surface: 220.122	Negative charged surface: 218.771	Volume: 218.375
Hydrophobic surface: 384.779	Hydrophilic surface: 54.114

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.