ANALYTICONDISCOVERY-ZINC03840176

MMsINC code: MMs00027058

• Type: Neutral
• Formula: C₂₀H₃₈N₄O₆
• SMILES: OC1C(NC(=O)C(NC)CC(C)C)CC(O)(CC1O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C20H38N4O6/c1-10(2)6-12(17(21)27)24-19(29)20(30)8-14(16(26)15(25)9-20)23-18(28)13(22-5)7-11(3)4/h10-16,22,25-26,30H,6-9H2,1-5H3,(H2,21,27)(H,23,28)(H,24,29)/t12-,13+,14+,15-,16-,20+/m1/s1

Potential Energy
Epot(MMFF94)=109.063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.546 g/mol
• logS: -3.04478
• SlogP: -1.6318
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864024
• Sterimol/B1: 2.54005
• Sterimol/B2: 3.65773
• Sterimol/B3: 4.62254
• Sterimol/B4: 8.53327
• Sterimol/L: 19.2942

Surface and Volume Properties

• Accessible surface: 744.961
• Positive charged surface: 556.091
• Negative charged surface: 188.87
• Volume: 421.375
• Hydrophobic surface: 409.235
• Hydrophilic surface: 335.726

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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