NCID-ZINC05923160

MMsINC code: MMs02511486

• Type: Neutral
• Formula: C₁₅H₂₄N₄O₇
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCCCCC(N)C(O)=O
• InChI: InChI=1/C15H24N4O7/c16-8(14(23)24)3-1-2-5-17-10-4-6-19(15(25)18-10)13-12(22)11(21)9(7-20)26-13/h4,6,8-9,11-13,20-22H,1-3,5,7,16H2,(H,23,24)(H,17,18,25)/t8-,9+,11-,12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=75.4624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.378 g/mol
• logS: -0.25893
• SlogP: -2.055
• Reactive groups: 0

Topological Properties

• Globularity: 0.0261746
• Sterimol/B1: 2.42891
• Sterimol/B2: 3.16799
• Sterimol/B3: 3.74656
• Sterimol/B4: 5.57947
• Sterimol/L: 20.7884

Surface and Volume Properties

• Accessible surface: 637.745
• Positive charged surface: 466.051
• Negative charged surface: 171.694
• Volume: 328.125
• Hydrophobic surface: 295.133
• Hydrophilic surface: 342.612

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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