NCID-ZINC05733080

MMsINC code: MMs02491935

• Type: Neutral
• Formula: C₁₈H₃₁N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)N1CCCC1C(O)=O)C
• InChI: InChI=1/C18H31N3O6/c1-10(2)13(20-17(26)27-18(4,5)6)14(22)19-11(3)15(23)21-9-7-8-12(21)16(24)25/h10-13H,7-9H2,1-6H3,(H,19,22)(H,20,26)(H,24,25)/t11-,12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=85.4657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.461 g/mol
• logS: -2.66689
• SlogP: 1.116
• Reactive groups: 0

Topological Properties

• Globularity: 0.077945
• Sterimol/B1: 3.01594
• Sterimol/B2: 3.70265
• Sterimol/B3: 4.9201
• Sterimol/B4: 6.91268
• Sterimol/L: 18.4287

Surface and Volume Properties

• Accessible surface: 659.559
• Positive charged surface: 455.429
• Negative charged surface: 204.13
• Volume: 369.125
• Hydrophobic surface: 391.973
• Hydrophilic surface: 267.586

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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