SIAL-ZINC04537280

MMsINC code: MMs03919470

• 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)=117.237 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: 0.109393
• Sterimol/B1: 2.32097
• Sterimol/B2: 3.07805
• Sterimol/B3: 7.24524
• Sterimol/B4: 10.527
• Sterimol/L: 21.6713

Surface and Volume Properties

• Accessible surface: 804.938
• Positive charged surface: 472.149
• Negative charged surface: 332.789
• Volume: 476.5
• Hydrophobic surface: 599.394
• Hydrophilic surface: 205.544

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