NCID-ZINC05767198

MMsINC code: MMs02497149

• Type: Neutral
• Formula: C₂₃H₃₁N₅O₁₂
• SMILES: O1C(C(OC2OC(=CC(O)C2O)C(=O)NC2CCCCNC2=O)C(=O)N)C(OC)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C23H31N5O12/c1-37-15-14(32)21(28-7-5-12(30)27-23(28)36)39-16(15)17(18(24)33)40-22-13(31)10(29)8-11(38-22)20(35)26-9-4-2-3-6-25-19(9)34/h5,7-10,13-17,21-22,29,31-32H,2-4,6H2,1H3,(H2,24,33)(H,25,34)(H,26,35)(H,27,30,36)/t9-,10-,13-,14-,15-,16+,17-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=130.584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.524 g/mol
• logS: -2.15658
• SlogP: -4.2299
• Reactive groups: 0

Topological Properties

• Globularity: 0.133301
• Sterimol/B1: 2.28633
• Sterimol/B2: 4.34573
• Sterimol/B3: 7.90916
• Sterimol/B4: 7.94408
• Sterimol/L: 20.1245

Surface and Volume Properties

• Accessible surface: 789.756
• Positive charged surface: 548.345
• Negative charged surface: 241.41
• Volume: 476.625
• Hydrophobic surface: 368.968
• Hydrophilic surface: 420.788

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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