ANALYTICONDISCOVERY-ZINC03838738

MMsINC code: MMs00026144

• Type: Neutral
• Formula: C₁₇H₃₀N₄O₆
• SMILES: OC1C(NC(=O)NC2CCCCC2)CC(O)(CC1O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C17H30N4O6/c1-9(14(18)24)19-15(25)17(27)7-11(13(23)12(22)8-17)21-16(26)20-10-5-3-2-4-6-10/h9-13,22-23,27H,2-8H2,1H3,(H2,18,24)(H,19,25)(H2,20,21,26)/t9-,11+,12-,13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=50.7223 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.449 g/mol
• logS: -1.79857
• SlogP: -1.7764
• Reactive groups: 1

Topological Properties

• Globularity: 0.0301103
• Sterimol/B1: 1.9923
• Sterimol/B2: 2.99794
• Sterimol/B3: 3.48576
• Sterimol/B4: 8.1389
• Sterimol/L: 20.7305

Surface and Volume Properties

• Accessible surface: 656.156
• Positive charged surface: 485.088
• Negative charged surface: 171.068
• Volume: 358
• Hydrophobic surface: 353.14
• Hydrophilic surface: 303.016

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