CHEMSTAR-ZINC04526149

MMsINC code: MMs01115514

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₆
• SMILES: OC(=O)c1ccccc1C(=O)NC1CCCCC1NC(=O)c1ccccc1C(O)=O
• InChI: InChI=1/C22H22N2O6/c25-19(13-7-1-3-9-15(13)21(27)28)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22(29)30/h1-4,7-10,17-18H,5-6,11-12H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18+

Potential Energy
Epot(MMFF94)=91.5765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.426 g/mol
• logS: -4.3662
• SlogP: 2.554
• Reactive groups: 0

Topological Properties

• Globularity: 0.113144
• Sterimol/B1: 3.06581
• Sterimol/B2: 3.24394
• Sterimol/B3: 4.94771
• Sterimol/B4: 8.45311
• Sterimol/L: 16.2013

Surface and Volume Properties

• Accessible surface: 648.724
• Positive charged surface: 395.743
• Negative charged surface: 252.98
• Volume: 374.5
• Hydrophobic surface: 445.423
• Hydrophilic surface: 203.301

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1