NCID-ZINC04975131

MMsINC code: MMs02423216

• Type: Neutral
• Formula: C₁₄H₂₅N₃O₉
• SMILES: O1C(C)C(NC(=N)C(O)=O)CC(N)C1OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4-,5+,6-,7+,8-,9+,10-,11+,14+/m1/s1

Potential Energy
Epot(MMFF94)=171.876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.366 g/mol
• logS: 0.36896
• SlogP: -4.32803
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637371
• Sterimol/B1: 3.39802
• Sterimol/B2: 3.64953
• Sterimol/B3: 4.2723
• Sterimol/B4: 6.22141
• Sterimol/L: 17.2505

Surface and Volume Properties

• Accessible surface: 580.981
• Positive charged surface: 421.209
• Negative charged surface: 159.772
• Volume: 319.5
• Hydrophobic surface: 183.55
• Hydrophilic surface: 397.431

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• 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