ANALYTICONDISCOVERY-ZINC04221467

MMsINC code: MMs00029821

• Type: Neutral
• Formula: C₂₈H₃₇N₅O₈
• SMILES: OC(=O)C1N(CC(NC(=O)C2CC2)C1)C(=O)C1CCCCC1C(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(O)=O
• InChI: InChI=1/C28H37N5O8/c1-31-10-4-7-20(31)24(35)30-17-12-22(28(40)41)33(14-17)26(37)19-6-3-2-5-18(19)25(36)32-13-16(11-21(32)27(38)39)29-23(34)15-8-9-15/h4,7,10,15-19,21-22H,2-3,5-6,8-9,11-14H2,1H3,(H,29,34)(H,30,35)(H,38,39)(H,40,41)/t16-,17-,18+,19+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=113.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.631 g/mol
• logS: -2.42443
• SlogP: 0.5549
• Reactive groups: 0

Topological Properties

• Globularity: 0.10165
• Sterimol/B1: 2.47976
• Sterimol/B2: 5.55578
• Sterimol/B3: 6.1365
• Sterimol/B4: 9.5428
• Sterimol/L: 23.8991

Surface and Volume Properties

• Accessible surface: 894.01
• Positive charged surface: 606.68
• Negative charged surface: 287.33
• Volume: 525
• Hydrophobic surface: 567.33
• Hydrophilic surface: 326.68

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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