MMsINC Database Search


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MMsINC code: MMs00692102

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1cc(ccc1OCC(=O)NCc1ccccc1OC)C

InChI:

InChI=1/C17H18BrNO3/c1-12-7-8-16(14(18)9-12)22-11-17(20)19-10-13-5-3-4-6-15(13)21-2/h3-9H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8887 kcal/mol

Physical Properties
Molecular Weight: 364.239 g/mol	logS: -4.99042	SlogP: 3.72772	Reactive groups: 0

Topological Properties
Globularity: 0.0684324	Sterimol/B1: 2.83613	Sterimol/B2: 3.82338	Sterimol/B3: 5.03467
Sterimol/B4: 5.79311	Sterimol/L: 17.7725

Surface and Volume Properties
Accessible surface: 610.258	Positive charged surface: 356.41	Negative charged surface: 253.848	Volume: 313.125
Hydrophobic surface: 552.987	Hydrophilic surface: 57.271

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