NCID-ZINC05706836

MMsINC code: MMs02487630

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₈
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CCC(O)=O)Cc1c2c([nH]c1)cccc2)CCC(O)=O
• InChI: InChI=1/C21H26N4O8/c22-13(5-7-17(26)27)19(30)25-16(9-11-10-23-14-4-2-1-3-12(11)14)20(31)24-15(21(32)33)6-8-18(28)29/h1-4,10,13,15-16,23H,5-9,22H2,(H,24,31)(H,25,30)(H,26,27)(H,28,29)(H,32,33)/t13-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=76.3463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.459 g/mol
• logS: -1.90121
• SlogP: -0.17853
• Reactive groups: 0

Topological Properties

• Globularity: 0.178202
• Sterimol/B1: 3.08158
• Sterimol/B2: 3.95028
• Sterimol/B3: 6.31678
• Sterimol/B4: 11.6675
• Sterimol/L: 16.4736

Surface and Volume Properties

• Accessible surface: 733.299
• Positive charged surface: 447.958
• Negative charged surface: 282.544
• Volume: 409.25
• Hydrophobic surface: 334.508
• Hydrophilic surface: 398.791

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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