IBS-ZINC02106714

MMsINC code: MMs01786511

• Type: Neutral
• Formula: C₂₈H₂₈N₂O₅
• SMILES: O(C(C)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C28H28N2O5/c1-19(2)35-23-15-13-21(14-16-23)17-24(29-26(31)22-11-7-4-8-12-22)27(32)30-25(28(33)34)18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/b24-17-/t25-/m0/s1

Potential Energy
Epot(MMFF94)=168.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.541 g/mol
• logS: -6.57286
• SlogP: 4.05677
• Reactive groups: 0

Topological Properties

• Globularity: 0.164945
• Sterimol/B1: 4.78603
• Sterimol/B2: 6.07892
• Sterimol/B3: 6.81777
• Sterimol/B4: 6.95308
• Sterimol/L: 17.8389

Surface and Volume Properties

• Accessible surface: 767.867
• Positive charged surface: 438.158
• Negative charged surface: 329.709
• Volume: 458.125
• Hydrophobic surface: 600.596
• Hydrophilic surface: 167.271

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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