PUBCHEM-ZINC06135075

MMsINC code: MMs03555223

• Type: Neutral
• Formula: C₂₈H₃₄N₄O₆
• SMILES: O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C28H34N4O6/c1-18(2)15-22(26(35)30-21(25(29)34)16-19-9-5-3-6-10-19)31-27(36)23-13-14-24(33)32(23)28(37)38-17-20-11-7-4-8-12-20/h3-12,18,21-23H,13-17H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)/t21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=118.928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.602 g/mol
• logS: -6.13417
• SlogP: 2.32427
• Reactive groups: 0

Topological Properties

• Globularity: 0.127426
• Sterimol/B1: 2.13147
• Sterimol/B2: 4.22601
• Sterimol/B3: 6.01991
• Sterimol/B4: 9.70143
• Sterimol/L: 20.7397

Surface and Volume Properties

• Accessible surface: 844.601
• Positive charged surface: 529.036
• Negative charged surface: 315.565
• Volume: 500.125
• Hydrophobic surface: 616.8
• Hydrophilic surface: 227.801

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0