MMsINC Database Search


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MMsINC code: MMs02847052

Type: Neutral
Formula: C₁₁H₁₄BrNO₂

SMILES:

BrC(CNC(OCc1ccccc1)=O)C

InChI:

InChI=1/C11H14BrNO2/c1-9(12)7-13-11(14)15-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4252 kcal/mol

Physical Properties
Molecular Weight: 272.142 g/mol	logS: -3.02857	SlogP: 3.3825	Reactive groups: 0

Topological Properties
Globularity: 0.0605054	Sterimol/B1: 3.10724	Sterimol/B2: 3.66737	Sterimol/B3: 3.77027
Sterimol/B4: 4.26809	Sterimol/L: 15.5529

Surface and Volume Properties
Accessible surface: 480.135	Positive charged surface: 263.802	Negative charged surface: 216.332	Volume: 228
Hydrophobic surface: 318.445	Hydrophilic surface: 161.69

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.