NCID-ZINC05722065

MMsINC code: MMs02489026

• Type: Neutral
• Formula: C₁₅H₂₆N₄O₉
• SMILES: OC(=O)CN(C(CCC(=O)NCCN)CN(CC(O)=O)CC(O)=O)CC(O)=O
• InChI: InChI=1/C15H26N4O9/c16-3-4-17-11(20)2-1-10(19(8-14(25)26)9-15(27)28)5-18(6-12(21)22)7-13(23)24/h10H,1-9,16H2,(H,17,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=163.165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.392 g/mol
• logS: 0.6827
• SlogP: -2.8475
• Reactive groups: 0

Topological Properties

• Globularity: 0.197877
• Sterimol/B1: 4.93186
• Sterimol/B2: 5.84045
• Sterimol/B3: 6.0419
• Sterimol/B4: 6.33757
• Sterimol/L: 16.3003

Surface and Volume Properties

• Accessible surface: 656.636
• Positive charged surface: 458.759
• Negative charged surface: 197.878
• Volume: 347.875
• Hydrophobic surface: 209.555
• Hydrophilic surface: 447.081

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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