ANALYTICONDISCOVERY-ZINC04221819

MMsINC code: MMs00030201

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₉
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)C=C(CC1O)C(=O)NC(CC(O)=O)C(=O)N
• InChI: InChI=1/C20H29N3O9/c21-18(31)12(7-15(26)27)23-19(32)10-5-11(17(30)13(24)6-10)22-14(25)8-20(9-16(28)29)3-1-2-4-20/h5,11-13,17,24,30H,1-4,6-9H2,(H2,21,31)(H,22,25)(H,23,32)(H,26,27)(H,28,29)/t11-,12-,13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=76.2595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.464 g/mol
• logS: -2.15338
• SlogP: -1.6069
• Reactive groups: 0

Topological Properties

• Globularity: 0.104503
• Sterimol/B1: 2.5746
• Sterimol/B2: 3.91856
• Sterimol/B3: 5.61959
• Sterimol/B4: 9.15034
• Sterimol/L: 17.2536

Surface and Volume Properties

• Accessible surface: 716.244
• Positive charged surface: 481.965
• Negative charged surface: 234.279
• Volume: 398.625
• Hydrophobic surface: 309.628
• Hydrophilic surface: 406.616

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• 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