IFLAB-ZINC05258465

MMsINC code: MMs02087545

• Type: Neutral
• Formula: C₁₈H₂₇BrN₂O₃
• SMILES: Brc1ccccc1NC(=O)CC(NCC(CCCC)CC)C(O)=O
• InChI: InChI=1/C18H27BrN2O3/c1-3-5-8-13(4-2)12-20-16(18(23)24)11-17(22)21-15-10-7-6-9-14(15)19/h6-7,9-10,13,16,20H,3-5,8,11-12H2,1-2H3,(H,21,22)(H,23,24)/t13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=81.231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.329 g/mol
• logS: -5.11369
• SlogP: 4.0369
• Reactive groups: 0

Topological Properties

• Globularity: 0.0940422
• Sterimol/B1: 3.19332
• Sterimol/B2: 3.50571
• Sterimol/B3: 4.28389
• Sterimol/B4: 9.51122
• Sterimol/L: 16.8836

Surface and Volume Properties

• Accessible surface: 656.883
• Positive charged surface: 400.664
• Negative charged surface: 256.219
• Volume: 360.25
• Hydrophobic surface: 513.749
• Hydrophilic surface: 143.134

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1