MMsINC Database Search


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MMsINC code: MMs01523102

Type: Neutral
Formula: C₁₇H₁₈BrNO₂

SMILES:

Brc1ccc(cc1)C(NC(=O)COc1ccccc1C)C

InChI:

InChI=1/C17H18BrNO2/c1-12-5-3-4-6-16(12)21-11-17(20)19-13(2)14-7-9-15(18)10-8-14/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7434 kcal/mol

Physical Properties
Molecular Weight: 348.24 g/mol	logS: -4.9538	SlogP: 4.10922	Reactive groups: 0

Topological Properties
Globularity: 0.0465961	Sterimol/B1: 2.01427	Sterimol/B2: 2.87751	Sterimol/B3: 4.43826
Sterimol/B4: 6.76558	Sterimol/L: 17.9637

Surface and Volume Properties
Accessible surface: 591.037	Positive charged surface: 299.051	Negative charged surface: 291.986	Volume: 307.25
Hydrophobic surface: 530.55	Hydrophilic surface: 60.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.