MMsINC Database Search


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MMsINC code: MMs01374643

Type: Neutral
Formula: C₁₇H₁₆BrNO₃

SMILES:

Brc1cc(C(OC)=O)c(NC(=O)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C17H16BrNO3/c1-3-11-4-6-12(7-5-11)16(20)19-15-9-8-13(18)10-14(15)17(21)22-2/h4-10H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5099 kcal/mol

Physical Properties
Molecular Weight: 362.223 g/mol	logS: -5.81613	SlogP: 4.05037	Reactive groups: 0

Topological Properties
Globularity: 0.0273614	Sterimol/B1: 2.36117	Sterimol/B2: 3.69391	Sterimol/B3: 5.03389
Sterimol/B4: 6.06577	Sterimol/L: 17.4105

Surface and Volume Properties
Accessible surface: 587.206	Positive charged surface: 324.963	Negative charged surface: 262.243	Volume: 306.625
Hydrophobic surface: 502.94	Hydrophilic surface: 84.266

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