SIAL-ZINC04537284

MMsINC code: MMs03919472

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=116.55 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: 0.0560955
• Sterimol/B1: 2.59861
• Sterimol/B2: 2.88676
• Sterimol/B3: 4.97439
• Sterimol/B4: 10.8832
• Sterimol/L: 21.8249

Surface and Volume Properties

• Accessible surface: 808.894
• Positive charged surface: 480.659
• Negative charged surface: 328.235
• Volume: 473.75
• Hydrophobic surface: 615.219
• Hydrophilic surface: 193.675

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