NCID-ZINC04517873

MMsINC code: MMs02388906

• Type: Neutral
• Formula: C₂₀H₂₅N₅O₁₀
• SMILES: O1C(C(NC(=O)C(N)C(C(O)c2[nH+]cc([O-])cc2)C)C(O)=O)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11+,12+,13+,14-,15+,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=137.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.445 g/mol
• logS: -0.67175
• SlogP: -3.1816
• Reactive groups: 0

Topological Properties

• Globularity: 0.072777
• Sterimol/B1: 3.77279
• Sterimol/B2: 4.23205
• Sterimol/B3: 5.03068
• Sterimol/B4: 5.68797
• Sterimol/L: 21.7382

Surface and Volume Properties

• Accessible surface: 718.024
• Positive charged surface: 436.244
• Negative charged surface: 281.78
• Volume: 412.875
• Hydrophobic surface: 283.969
• Hydrophilic surface: 434.055

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 8

Drug- and Lead-like Properties

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