FDA-ZINC08101190

MMsINC code: MMs01727735

• Type: Neutral
• Formula: C₂₁H₃₉N₇O₁₂
• SMILES: O1C(CO)C(O)C(O)C(NC)C1OC1C(O)(C=O)C(OC1OC1C(NC(N)=N)C(O)C(NC(N)=N)C(O)C1O)C
• InChI: InChI=1/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6+,7+,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18+,21-/m1/s1

Potential Energy
Epot(MMFF94)=161.707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 581.58 g/mol
• logS: 0.28092
• SlogP: -7.74176
• Reactive groups: 1

Topological Properties

• Globularity: 0.202893
• Sterimol/B1: 2.16918
• Sterimol/B2: 4.24282
• Sterimol/B3: 6.28317
• Sterimol/B4: 10.6492
• Sterimol/L: 15.3172

Surface and Volume Properties

• Accessible surface: 762.107
• Positive charged surface: 580.515
• Negative charged surface: 181.592
• Volume: 493.75
• Hydrophobic surface: 282.25
• Hydrophilic surface: 479.857

Pharmacophoric Properties

• Hydrogen bond donors: 14
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 15

Drug- and Lead-like Properties

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