PUBCHEM-ZINC03872036

MMsINC code: MMs03080927

• Type: Neutral
• Formula: C₂₈H₄₁N₅O₆
• SMILES: O=C1NC(C(C)C)C(=O)N2C(CCC2)C(=O)NC(CCCCCCC(=O)NO)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C28H41N5O6/c1-18(2)24-28(38)33-16-10-14-22(33)27(37)29-20(13-8-3-4-9-15-23(34)32-39)25(35)30-21(26(36)31-24)17-19-11-6-5-7-12-19/h5-7,11-12,18,20-22,24,39H,3-4,8-10,13-17H2,1-2H3,(H,29,37)(H,30,35)(H,31,36)(H,32,34)/t20-,21-,22+,24+/m1/s1

Potential Energy
Epot(MMFF94)=206.138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.665 g/mol
• logS: -5.03579
• SlogP: 1.19007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0556452
• Sterimol/B1: 3.0128
• Sterimol/B2: 3.54625
• Sterimol/B3: 4.57473
• Sterimol/B4: 12.8789
• Sterimol/L: 22.3754

Surface and Volume Properties

• Accessible surface: 842.89
• Positive charged surface: 575.393
• Negative charged surface: 267.497
• Volume: 522.125
• Hydrophobic surface: 573.734
• Hydrophilic surface: 269.156

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0