PUBCHEM-ZINC04824233

MMsINC code: MMs03175682

• Type: Neutral
• Formula: C₂₇H₂₉N₇O₆
• SMILES: O1C(CO)C(NC(=O)C(NC(OCc2ccccc2)=O)Cc2ccccc2)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C27H29N7O6/c28-23-21-24(30-14-29-23)34(15-31-21)26-22(36)20(19(12-35)40-26)33-25(37)18(11-16-7-3-1-4-8-16)32-27(38)39-13-17-9-5-2-6-10-17/h1-10,14-15,18-20,22,26,35-36H,11-13H2,(H,32,38)(H,33,37)(H2,28,29,30)/t18-,19-,20+,22+,26-/m0/s1

Potential Energy
Epot(MMFF94)=137.654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.572 g/mol
• logS: -5.18445
• SlogP: 1.04347
• Reactive groups: 0

Topological Properties

• Globularity: 0.0628505
• Sterimol/B1: 2.33952
• Sterimol/B2: 4.48756
• Sterimol/B3: 5.34166
• Sterimol/B4: 8.9544
• Sterimol/L: 23.2192

Surface and Volume Properties

• Accessible surface: 836.169
• Positive charged surface: 559.552
• Negative charged surface: 276.617
• Volume: 494
• Hydrophobic surface: 519.682
• Hydrophilic surface: 316.487

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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