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MMsINC code: MMs00564017

Type: Neutral
Formula: C₁₆H₂₁BrN₂O₃

SMILES:

Brc1cc(C(=O)NC(CC2CCCCC2)C(O)=O)c(N)cc1

InChI:

InChI=1/C16H21BrN2O3/c17-11-6-7-13(18)12(9-11)15(20)19-14(16(21)22)8-10-4-2-1-3-5-10/h6-7,9-10,14H,1-5,8,18H2,(H,19,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4511 kcal/mol

Physical Properties
Molecular Weight: 369.259 g/mol	logS: -5.34116	SlogP: 3.1847	Reactive groups: 0

Topological Properties
Globularity: 0.193071	Sterimol/B1: 2.69588	Sterimol/B2: 4.79398	Sterimol/B3: 4.86848
Sterimol/B4: 8.16013	Sterimol/L: 13.6765

Surface and Volume Properties
Accessible surface: 576.699	Positive charged surface: 333.641	Negative charged surface: 243.059	Volume: 310.5
Hydrophobic surface: 421.583	Hydrophilic surface: 155.116

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00564018
CHEMBLOCK-ZINC04623786