PUBCHEM-ZINC06135105

MMsINC code: MMs03555244

• Type: Neutral
• Formula: C₂₉H₂₉BrN₂O₄
• SMILES: Brc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(C)C)C(OCc1ccccc1)=O
• InChI: InChI=1/C29H29BrN2O4/c1-20(2)17-26(29(35)36-19-22-9-5-3-6-10-22)32-28(34)25(18-21-13-15-24(30)16-14-21)31-27(33)23-11-7-4-8-12-23/h3-16,18,20,26H,17,19H2,1-2H3,(H,31,33)(H,32,34)/b25-18-/t26-/m0/s1

Potential Energy
Epot(MMFF94)=174.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.465 g/mol
• logS: -8.86873
• SlogP: 5.7607
• Reactive groups: 0

Topological Properties

• Globularity: 0.104669
• Sterimol/B1: 2.08814
• Sterimol/B2: 3.38015
• Sterimol/B3: 8.24363
• Sterimol/B4: 8.9133
• Sterimol/L: 20.9733

Surface and Volume Properties

• Accessible surface: 863.155
• Positive charged surface: 445.516
• Negative charged surface: 417.64
• Volume: 494.25
• Hydrophobic surface: 747.363
• Hydrophilic surface: 115.792

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0