NCID-ZINC06041273

MMsINC code: MMs02519485

• Type: Neutral
• Formula: C₂₃H₂₃N₃O₇
• SMILES: O1CC(O)C(O)C(O)C1OCCO\N=C/1\c2c(N\C\1=C\1/c3c(NC/1=O)cccc3)cccc2
• InChI: InChI=1/C23H23N3O7/c27-16-11-32-23(21(29)20(16)28)31-9-10-33-26-18-13-6-2-4-8-15(13)24-19(18)17-12-5-1-3-7-14(12)25-22(17)30/h1-8,16,20-21,23-24,27-29H,9-11H2,(H,25,30)/b19-17-,26-18+/t16-,20-,21-,23+/m1/s1

Potential Energy
Epot(MMFF94)=192.427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.451 g/mol
• logS: -4.26966
• SlogP: 0.6518
• Reactive groups: 0

Topological Properties

• Globularity: 0.0479528
• Sterimol/B1: 2.95128
• Sterimol/B2: 3.03687
• Sterimol/B3: 4.59971
• Sterimol/B4: 10.5958
• Sterimol/L: 17.7829

Surface and Volume Properties

• Accessible surface: 700.964
• Positive charged surface: 484.228
• Negative charged surface: 216.735
• Volume: 403.875
• Hydrophobic surface: 475.677
• Hydrophilic surface: 225.287

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0