PUBCHEM-ZINC02478410

MMsINC code: MMs02888909

• Type: Neutral
• Formula: C₁₇H₁₉BrN₂O₅
• SMILES: Brc1cc(cc(OC)c1O)C1NC(=O)NC(=C)C1C(OC\C=C\C)=O
• InChI: InChI=1/C17H19BrN2O5/c1-4-5-6-25-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h4-5,7-8,13-14,21H,2,6H2,1,3H3,(H2,19,20,23)/b5-4+/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=64.9185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.252 g/mol
• logS: -3.85295
• SlogP: 2.8619
• Reactive groups: 1

Topological Properties

• Globularity: 0.0927198
• Sterimol/B1: 3.02582
• Sterimol/B2: 4.84
• Sterimol/B3: 5.20584
• Sterimol/B4: 5.98769
• Sterimol/L: 17.5647

Surface and Volume Properties

• Accessible surface: 632.058
• Positive charged surface: 379.468
• Negative charged surface: 252.59
• Volume: 337.875
• Hydrophobic surface: 410.554
• Hydrophilic surface: 221.504

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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