MMsINC Database Search


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MMsINC code: MMs01580104

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₃

SMILES:

Brc1ccc(cc1)C(NC(=O)COC(=O)c1ncccc1)C

InChI:

InChI=1/C16H15BrN2O3/c1-11(12-5-7-13(17)8-6-12)19-15(20)10-22-16(21)14-4-2-3-9-18-14/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2015 kcal/mol

Physical Properties
Molecular Weight: 363.211 g/mol	logS: -4.01946	SlogP: 2.9738	Reactive groups: 0

Topological Properties
Globularity: 0.040146	Sterimol/B1: 2.2327	Sterimol/B2: 2.39263	Sterimol/B3: 5.18951
Sterimol/B4: 5.60696	Sterimol/L: 19.5572

Surface and Volume Properties
Accessible surface: 595.349	Positive charged surface: 309.864	Negative charged surface: 285.485	Volume: 302.75
Hydrophobic surface: 472.201	Hydrophilic surface: 123.148

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