NCID-ZINC04715072

MMsINC code: MMs02396062

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₉
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)NCN(CCO)C)C2=O
• InChI: InChI=1/C26H33N3O9/c1-25(37)12-6-5-7-15(31)16(12)20(32)17-13(25)10-14-19(28(2)3)21(33)18(23(35)26(14,38)22(17)34)24(36)27-11-29(4)8-9-30/h5-7,13-14,17-19,30-31,37-38H,8-11H2,1-4H3,(H,27,36)/t13-,14-,17+,18-,19-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=131.321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.562 g/mol
• logS: -2.0028
• SlogP: -1.644
• Reactive groups: 0

Topological Properties

• Globularity: 0.126367
• Sterimol/B1: 3.37239
• Sterimol/B2: 4.60826
• Sterimol/B3: 4.61427
• Sterimol/B4: 7.4568
• Sterimol/L: 16.7004

Surface and Volume Properties

• Accessible surface: 700.373
• Positive charged surface: 507.165
• Negative charged surface: 193.208
• Volume: 470.75
• Hydrophobic surface: 446.45
• Hydrophilic surface: 253.923

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 2
• Oprea's lead like rule: 0