IFLAB-ZINC05258469

MMsINC code: MMs02087548

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=66.6751 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: 0.179444
• Sterimol/B1: 2.14106
• Sterimol/B2: 3.15721
• Sterimol/B3: 6.26494
• Sterimol/B4: 10.1289
• Sterimol/L: 14.4479

Surface and Volume Properties

• Accessible surface: 665.462
• Positive charged surface: 407.427
• Negative charged surface: 258.036
• Volume: 360
• Hydrophobic surface: 511.257
• Hydrophilic surface: 154.205

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