SIAL-ZINC05274113

MMsINC code: MMs03927518

• Type: Neutral
• Formula: C₁₇H₃₃N₅O₆
• SMILES: OC(C(NC(=O)C(N)C(C)C)C(=O)NC(CCCCN)C(=O)NCC(O)=O)C
• InChI: InChI=1/C17H33N5O6/c1-9(2)13(19)16(27)22-14(10(3)23)17(28)21-11(6-4-5-7-18)15(26)20-8-12(24)25/h9-11,13-14,23H,4-8,18-19H2,1-3H3,(H,20,26)(H,21,28)(H,22,27)(H,24,25)/t10-,11+,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=101.426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.48 g/mol
• logS: -0.94754
• SlogP: -2.3501
• Reactive groups: 0

Topological Properties

• Globularity: 0.0752579
• Sterimol/B1: 2.66394
• Sterimol/B2: 5.7098
• Sterimol/B3: 5.84247
• Sterimol/B4: 6.76897
• Sterimol/L: 19.0541

Surface and Volume Properties

• Accessible surface: 686.109
• Positive charged surface: 498.825
• Negative charged surface: 187.284
• Volume: 382.125
• Hydrophobic surface: 286.219
• Hydrophilic surface: 399.89

Pharmacophoric Properties

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