NCID-ZINC06001575

MMsINC code: MMs02514120

• Type: Neutral
• Formula: C₂₂H₃₁N₅O₉
• SMILES: O1C(CO)C(CC1N1C=C(C)C(=O)NC1=O)CCN(O)CC1OC(N2C=C(C)C(=O)NC2=O)CC1O
• InChI: InChI=1/C22H31N5O9/c1-11-7-26(21(32)23-19(11)30)17-5-13(16(10-28)36-17)3-4-25(34)9-15-14(29)6-18(35-15)27-8-12(2)20(31)24-22(27)33/h7-8,13-18,28-29,34H,3-6,9-10H2,1-2H3,(H,23,30,32)(H,24,31,33)/t13-,14+,15+,16-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=53.9819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.516 g/mol
• logS: -1.24879
• SlogP: -0.8217
• Reactive groups: 0

Topological Properties

• Globularity: 0.12335
• Sterimol/B1: 2.40563
• Sterimol/B2: 4.44676
• Sterimol/B3: 5.87729
• Sterimol/B4: 9.5939
• Sterimol/L: 16.8063

Surface and Volume Properties

• Accessible surface: 794.306
• Positive charged surface: 548.863
• Negative charged surface: 245.443
• Volume: 442.75
• Hydrophobic surface: 452.617
• Hydrophilic surface: 341.689

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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