NCID-ZINC05823978

MMsINC code: MMs02503078

• Type: Ionized
• Formula: C₂₀H₃₂N₅O₁₂-
• 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)/p-1/t7-,9-,10+,11-,14+,15+,16-,20-/m1/s1

Potential Energy
Epot(MMFF94)=42.3519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.499 g/mol
• logS: -0.92907
• SlogP: -6.8044
• Reactive groups: 0

Topological Properties

• Globularity: 0.0843233
• Sterimol/B1: 2.15062
• Sterimol/B2: 3.92496
• Sterimol/B3: 6.74032
• Sterimol/B4: 7.72978
• Sterimol/L: 20.0006

Surface and Volume Properties

• Accessible surface: 773.962
• Positive charged surface: 487.887
• Negative charged surface: 286.074
• Volume: 460.5
• Hydrophobic surface: 336.444
• Hydrophilic surface: 437.518

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 2
• 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