MMsINC Database Search


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MMsINC code: MMs00099001

Type: Neutral
Formula: C₉H₁₂BrNO₃

SMILES:

Brc1ccccc1OCC(O)CNO

InChI:

InChI=1/C9H12BrNO3/c10-8-3-1-2-4-9(8)14-6-7(12)5-11-13/h1-4,7,11-13H,5-6H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7573 kcal/mol

Physical Properties
Molecular Weight: 262.103 g/mol	logS: -1.81786	SlogP: 1.1676	Reactive groups: 0

Topological Properties
Globularity: 0.0333624	Sterimol/B1: 2.54104	Sterimol/B2: 2.68725	Sterimol/B3: 3.00075
Sterimol/B4: 6.72817	Sterimol/L: 14.4733

Surface and Volume Properties
Accessible surface: 440.765	Positive charged surface: 236.137	Negative charged surface: 204.628	Volume: 204.75
Hydrophobic surface: 314.358	Hydrophilic surface: 126.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.