NCID-ZINC05892587

MMsINC code: MMs02510937

• Type: Neutral
• Formula: C₂₇H₃₂N₄O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(C(O)CO)c1nn(c2nc3cc(C)c(cc3nc12)C)-c1ccc(cc1)C
• InChI: InChI=1/C27H32N4O8/c1-12-4-6-15(7-5-12)31-26-21(28-16-8-13(2)14(3)9-17(16)29-26)20(30-31)25(18(34)10-32)39-27-24(37)23(36)22(35)19(11-33)38-27/h4-9,18-19,22-25,27,32-37H,10-11H2,1-3H3/t18-,19-,22+,23+,24+,25+,27+/m0/s1

Potential Energy
Epot(MMFF94)=221.239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.573 g/mol
• logS: -4.53838
• SlogP: 0.20026
• Reactive groups: 0

Topological Properties

• Globularity: 0.1844
• Sterimol/B1: 2.09953
• Sterimol/B2: 3.84088
• Sterimol/B3: 6.95943
• Sterimol/B4: 13.909
• Sterimol/L: 16.0658

Surface and Volume Properties

• Accessible surface: 848.473
• Positive charged surface: 579.003
• Negative charged surface: 269.471
• Volume: 491.75
• Hydrophobic surface: 588.447
• Hydrophilic surface: 260.026

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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