NCID-ZINC05385762

MMsINC code: MMs02457466

• Type: Neutral
• Formula: C₂₂H₂₇ClN₈O₇
• SMILES: ClCCNC(=O)N1C2=C(N=C(NC2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C22H27ClN8O7/c23-7-8-25-22(38)31-13(10-27-17-16(31)19(35)30-21(24)29-17)9-26-12-3-1-11(2-4-12)18(34)28-14(20(36)37)5-6-15(32)33/h1-4,13-14,26H,5-10H2,(H,25,38)(H,28,34)(H,32,33)(H,36,37)(H4,24,27,29,30,35)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=101.647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.96 g/mol
• logS: -3.43528
• SlogP: -1.0179
• Reactive groups: 1

Topological Properties

• Globularity: 0.0821823
• Sterimol/B1: 2.92307
• Sterimol/B2: 5.7584
• Sterimol/B3: 6.19944
• Sterimol/B4: 9.53371
• Sterimol/L: 17.4003

Surface and Volume Properties

• Accessible surface: 825.064
• Positive charged surface: 515.188
• Negative charged surface: 309.876
• Volume: 462.875
• Hydrophobic surface: 317.075
• Hydrophilic surface: 507.989

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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