PUBCHEM-ZINC06491454

MMsINC code: MMs03765080

• Type: Neutral
• Formula: C₁₆H₃₁N₅O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCN)CCCCN)C)C
• InChI: InChI=1/C16H31N5O5/c1-10(14(23)20-11(2)16(25)26)19-15(24)12(6-3-4-8-17)21-13(22)7-5-9-18/h10-12H,3-9,17-18H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t10-,11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=50.0737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.454 g/mol
• logS: -0.83023
• SlogP: -1.5669
• Reactive groups: 0

Topological Properties

• Globularity: 0.0581131
• Sterimol/B1: 2.17162
• Sterimol/B2: 5.35888
• Sterimol/B3: 6.19318
• Sterimol/B4: 7.13491
• Sterimol/L: 20.6805

Surface and Volume Properties

• Accessible surface: 713.703
• Positive charged surface: 533.699
• Negative charged surface: 180.003
• Volume: 362.75
• Hydrophobic surface: 349.174
• Hydrophilic surface: 364.529

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0