SIAL-ZINC04533888

MMsINC code: MMs03918943

• Type: Neutral
• Formula: C₁₅H₂₇N₅O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)C)C)C)C
• InChI: InChI=1/C15H27N5O6/c1-6(16)11(21)17-7(2)12(22)18-8(3)13(23)19-9(4)14(24)20-10(5)15(25)26/h6-10H,16H2,1-5H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)(H,25,26)/t6-,7-,8+,9+,10+/m1/s1

Potential Energy
Epot(MMFF94)=82.3841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.41 g/mol
• logS: -1.60407
• SlogP: -2.563
• Reactive groups: 0

Topological Properties

• Globularity: 0.0381685
• Sterimol/B1: 2.14718
• Sterimol/B2: 2.6279
• Sterimol/B3: 4.81401
• Sterimol/B4: 5.55271
• Sterimol/L: 22.0864

Surface and Volume Properties

• Accessible surface: 678.335
• Positive charged surface: 447.767
• Negative charged surface: 230.568
• Volume: 348
• Hydrophobic surface: 301.01
• Hydrophilic surface: 377.325

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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