PUBCHEM-ZINC03874717

MMsINC code: MMs03082535

• Type: Ionized
• Formula: C₁₇H₂₁N₅O₁₄-2
• SMILES: O1C(C(NC(=O)C(N)C(O)C(O)COC(=O)N)C(=O)[O-])C(O)C(O)C1N1C=C(C(=O)[O-])C(=O)NC1=O
• InChI: InChI=1/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/p-2/t4-,5-,6+,7-,8+,9-,10+,13+/m1/s1

Potential Energy
Epot(MMFF94)=45.5916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.376 g/mol
• logS: -0.41059
• SlogP: -9.0022
• Reactive groups: 0

Topological Properties

• Globularity: 0.194266
• Sterimol/B1: 4.61591
• Sterimol/B2: 5.2813
• Sterimol/B3: 5.34961
• Sterimol/B4: 7.90711
• Sterimol/L: 15.7032

Surface and Volume Properties

• Accessible surface: 710.781
• Positive charged surface: 386.368
• Negative charged surface: 324.413
• Volume: 396.125
• Hydrophobic surface: 146.518
• Hydrophilic surface: 564.263

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0