ANALYTICONDISCOVERY-ZINC03840177

MMsINC code: MMs00027059

• Type: Neutral
• Formula: C₂₀H₃₆N₄O₆
• SMILES: OC1C(NC(=O)NC2CCCCC2)CC(O)(CC1O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C20H36N4O6/c1-11(2)8-13(17(21)27)23-18(28)20(30)9-14(16(26)15(25)10-20)24-19(29)22-12-6-4-3-5-7-12/h11-16,25-26,30H,3-10H2,1-2H3,(H2,21,27)(H,23,28)(H2,22,24,29)/t13-,14+,15-,16-,20+/m1/s1

Potential Energy
Epot(MMFF94)=61.6533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.53 g/mol
• logS: -3.03078
• SlogP: -0.7502
• Reactive groups: 1

Topological Properties

• Globularity: 0.0507765
• Sterimol/B1: 2.42952
• Sterimol/B2: 3.56091
• Sterimol/B3: 4.55464
• Sterimol/B4: 8.85961
• Sterimol/L: 19.9372

Surface and Volume Properties

• Accessible surface: 722.577
• Positive charged surface: 541.889
• Negative charged surface: 180.688
• Volume: 406.875
• Hydrophobic surface: 413.189
• Hydrophilic surface: 309.388

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0