MMsINC Database Search


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MMsINC code: MMs00524861

Type: Neutral
Formula: C₂₁H₁₆BrNO₃

SMILES:

Brc1ccc(cc1)C(Oc1cc(NC(=O)c2ccc(cc2)C)ccc1)=O

InChI:

InChI=1/C21H16BrNO3/c1-14-5-7-15(8-6-14)20(24)23-18-3-2-4-19(13-18)26-21(25)16-9-11-17(22)12-10-16/h2-13H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.994 kcal/mol

Physical Properties
Molecular Weight: 410.267 g/mol	logS: -7.03324	SlogP: 5.22902	Reactive groups: 0

Topological Properties
Globularity: 0.0399743	Sterimol/B1: 3.24734	Sterimol/B2: 3.81657	Sterimol/B3: 4.01887
Sterimol/B4: 8.22872	Sterimol/L: 19.8714

Surface and Volume Properties
Accessible surface: 655.254	Positive charged surface: 307.401	Negative charged surface: 347.853	Volume: 351.875
Hydrophobic surface: 587.892	Hydrophilic surface: 67.362

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.