ANALYTICONDISCOVERY-ZINC04200801

MMsINC code: MMs00029551

• Type: Neutral
• Formula: C₂₀H₃₁N₅O₆
• SMILES: O(C(=O)NCC=C)C1CC(=CC(NC(=O)NC2CCCCC2)C1O)C(=O)NCC(=O)N
• InChI: InChI=1/C20H31N5O6/c1-2-8-22-20(30)31-15-10-12(18(28)23-11-16(21)26)9-14(17(15)27)25-19(29)24-13-6-4-3-5-7-13/h2,9,13-15,17,27H,1,3-8,10-11H2,(H2,21,26)(H,22,30)(H,23,28)(H2,24,25,29)/t14-,15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=2.14703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.497 g/mol
• logS: -2.61585
• SlogP: -0.4398
• Reactive groups: 1

Topological Properties

• Globularity: 0.0912663
• Sterimol/B1: 2.16316
• Sterimol/B2: 2.6408
• Sterimol/B3: 5.87019
• Sterimol/B4: 13.946
• Sterimol/L: 18.2014

Surface and Volume Properties

• Accessible surface: 779.947
• Positive charged surface: 551.026
• Negative charged surface: 228.921
• Volume: 409.25
• Hydrophobic surface: 405.06
• Hydrophilic surface: 374.887

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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