MMsINC Database Search


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MMsINC code: MMs00000953

Type: Neutral
Formula: C₁₈H₂₀BrNO₃

SMILES:

Brc1cc(ccc1OCc1ccccc1)C(N)CC(OCC)=O

InChI:

InChI=1/C18H20BrNO3/c1-2-22-18(21)11-16(20)14-8-9-17(15(19)10-14)23-12-13-6-4-3-5-7-13/h3-10,16H,2,11-12,20H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6535 kcal/mol

Physical Properties
Molecular Weight: 378.266 g/mol	logS: -4.57577	SlogP: 4.343	Reactive groups: 1

Topological Properties
Globularity: 0.0380111	Sterimol/B1: 2.47357	Sterimol/B2: 3.95961	Sterimol/B3: 4.87849
Sterimol/B4: 6.21936	Sterimol/L: 20.7799

Surface and Volume Properties
Accessible surface: 635.203	Positive charged surface: 365.703	Negative charged surface: 269.5	Volume: 331.875
Hydrophobic surface: 524.378	Hydrophilic surface: 110.825

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.