MMsINC Database Search


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MMsINC code: MMs02011956

Type: Neutral
Formula: C₁₁H₁₄BrNO₂

SMILES:

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

InChI:

InChI=1/C11H14BrNO2/c1-8(2)13-11(14)7-15-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.432 kcal/mol

Physical Properties
Molecular Weight: 272.142 g/mol	logS: -3.35264	SlogP: 2.3525	Reactive groups: 0

Topological Properties
Globularity: 0.0368899	Sterimol/B1: 2.42081	Sterimol/B2: 2.90321	Sterimol/B3: 3.98106
Sterimol/B4: 4.74013	Sterimol/L: 16.1737

Surface and Volume Properties
Accessible surface: 477.555	Positive charged surface: 252.163	Negative charged surface: 225.392	Volume: 229.375
Hydrophobic surface: 382.431	Hydrophilic surface: 95.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.