MMsINC Database Search


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MMsINC code: MMs00895114

Type: Neutral
Formula: C₂₃H₁₆BrNO₃

SMILES:

Brc1cc(ccc1NC(=O)C=1OC(=O)c2c(cccc2)C=1c1ccccc1)C

InChI:

InChI=1/C23H16BrNO3/c1-14-11-12-19(18(24)13-14)25-22(26)21-20(15-7-3-2-4-8-15)16-9-5-6-10-17(16)23(27)28-21/h2-13H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.206 kcal/mol

Physical Properties
Molecular Weight: 434.289 g/mol	logS: -8.11882	SlogP: 5.14331	Reactive groups: 0

Topological Properties
Globularity: 0.0448394	Sterimol/B1: 3.01542	Sterimol/B2: 3.90418	Sterimol/B3: 5.85464
Sterimol/B4: 6.46316	Sterimol/L: 17.3387

Surface and Volume Properties
Accessible surface: 646.303	Positive charged surface: 319.906	Negative charged surface: 326.397	Volume: 366.25
Hydrophobic surface: 577.397	Hydrophilic surface: 68.906

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.