MMsINC Database Search


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MMsINC code: MMs00000968

Type: Neutral
Formula: C₁₂H₁₆BrNO₃

SMILES:

Brc1cc(ccc1OC)C(N)CC(OCC)=O

InChI:

InChI=1/C12H16BrNO3/c1-3-17-12(15)7-10(14)8-4-5-11(16-2)9(13)6-8/h4-6,10H,3,7,14H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5329 kcal/mol

Physical Properties
Molecular Weight: 302.168 g/mol	logS: -2.80787	SlogP: 2.5062	Reactive groups: 1

Topological Properties
Globularity: 0.0644309	Sterimol/B1: 2.63842	Sterimol/B2: 3.42794	Sterimol/B3: 4.18518
Sterimol/B4: 5.46502	Sterimol/L: 16.7644

Surface and Volume Properties
Accessible surface: 511.005	Positive charged surface: 324.727	Negative charged surface: 186.278	Volume: 252.25
Hydrophobic surface: 401.275	Hydrophilic surface: 109.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.