NCID-ZINC06001579

MMsINC code: MMs02514121

• 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)=74.3111 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: 0.0998913
• Sterimol/B1: 5.3048
• Sterimol/B2: 5.35468
• Sterimol/B3: 5.40013
• Sterimol/B4: 5.58267
• Sterimol/L: 21.1724

Surface and Volume Properties

• Accessible surface: 792.432
• Positive charged surface: 539.658
• Negative charged surface: 252.773
• Volume: 444.5
• Hydrophobic surface: 429.521
• Hydrophilic surface: 362.911

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