ANALYTICONDISCOVERY-ZINC04221813

MMsINC code: MMs00030193

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₈
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)C=C(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C25H33N3O8/c26-23(35)18(9-14-3-5-16(29)6-4-14)28-24(36)15-10-17(22(34)19(30)11-15)27-20(31)12-25(13-21(32)33)7-1-2-8-25/h3-6,10,17-19,22,29-30,34H,1-2,7-9,11-13H2,(H2,26,35)(H,27,31)(H,28,36)(H,32,33)/t17-,18+,19-,22-/m1/s1

Potential Energy
Epot(MMFF94)=110.789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.552 g/mol
• logS: -3.74304
• SlogP: -0.13333
• Reactive groups: 0

Topological Properties

• Globularity: 0.0747958
• Sterimol/B1: 4.31027
• Sterimol/B2: 4.74862
• Sterimol/B3: 5.11544
• Sterimol/B4: 7.14561
• Sterimol/L: 18.6789

Surface and Volume Properties

• Accessible surface: 793.867
• Positive charged surface: 523.143
• Negative charged surface: 270.724
• Volume: 459.125
• Hydrophobic surface: 427.583
• Hydrophilic surface: 366.284

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 3
• Oprea's lead like rule: 0