ANALYTICONDISCOVERY-ZINC04221826

MMsINC code: MMs00030213

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₇
• SMILES: OC1C(NC(=O)NC2CCCCC2)C=C(CC1O)C(=O)NC(CCC(O)=O)C(=O)N
• InChI: InChI=1/C19H30N4O7/c20-17(28)12(6-7-15(25)26)22-18(29)10-8-13(16(27)14(24)9-10)23-19(30)21-11-4-2-1-3-5-11/h8,11-14,16,24,27H,1-7,9H2,(H2,20,28)(H,22,29)(H,25,26)(H2,21,23,30)/t12-,13+,14+,16+/m0/s1

Potential Energy
Epot(MMFF94)=23.6656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.47 g/mol
• logS: -1.74722
• SlogP: -1.1263
• Reactive groups: 1

Topological Properties

• Globularity: 0.0474007
• Sterimol/B1: 3.39207
• Sterimol/B2: 3.99705
• Sterimol/B3: 4.78557
• Sterimol/B4: 7.32458
• Sterimol/L: 20.6439

Surface and Volume Properties

• Accessible surface: 719.596
• Positive charged surface: 502.65
• Negative charged surface: 216.945
• Volume: 387.375
• Hydrophobic surface: 350.522
• Hydrophilic surface: 369.074

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• 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