SIAL-ZINC04537287

MMsINC code: MMs03919474

• Type: Neutral
• Formula: C₂₈H₂₉N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(O)=O
• InChI: InChI=1/C28H29N3O6/c32-25(33)18-29-26(34)23(16-20-10-4-1-5-11-20)30-27(35)24(17-21-12-6-2-7-13-21)31-28(36)37-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,34)(H,30,35)(H,31,36)(H,32,33)/t23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=116.591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.555 g/mol
• logS: -5.60755
• SlogP: 2.71874
• Reactive groups: 0

Topological Properties

• Globularity: 0.0560795
• Sterimol/B1: 2.60012
• Sterimol/B2: 2.88448
• Sterimol/B3: 4.97677
• Sterimol/B4: 10.8847
• Sterimol/L: 21.8257

Surface and Volume Properties

• Accessible surface: 812.334
• Positive charged surface: 480.927
• Negative charged surface: 331.407
• Volume: 473.875
• Hydrophobic surface: 618.995
• Hydrophilic surface: 193.339

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0