NCID-ZINC05823977

MMsINC code: MMs02503075

• Type: Neutral
• Formula: C₂₀H₃₃N₅O₁₂
• SMILES: O1C(CO)C(O)C(OC(C(=O)NC(CC(=O)N)C(=O)NC(CCC(O)=O)C(=O)N)C)C(NC(=O)C)C1O
• InChI: InChI=1/C20H33N5O12/c1-7(36-16-14(23-8(2)27)20(35)37-11(6-26)15(16)31)18(33)25-10(5-12(21)28)19(34)24-9(17(22)32)3-4-13(29)30/h7,9-11,14-16,20,26,31,35H,3-6H2,1-2H3,(H2,21,28)(H2,22,32)(H,23,27)(H,24,34)(H,25,33)(H,29,30)/t7-,9+,10-,11+,14-,15-,16+,20+/m0/s1

Potential Energy
Epot(MMFF94)=123.712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.507 g/mol
• logS: -0.66862
• SlogP: -5.4697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655321
• Sterimol/B1: 2.13408
• Sterimol/B2: 6.07981
• Sterimol/B3: 6.49904
• Sterimol/B4: 6.93451
• Sterimol/L: 20.5596

Surface and Volume Properties

• Accessible surface: 827.906
• Positive charged surface: 567.533
• Negative charged surface: 260.373
• Volume: 459.625
• Hydrophobic surface: 305.912
• Hydrophilic surface: 521.994

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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