NCID-ZINC05385760

MMsINC code: MMs02457462

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=107.367 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: 0.121608
• Sterimol/B1: 3.2194
• Sterimol/B2: 6.548
• Sterimol/B3: 6.98773
• Sterimol/B4: 8.81302
• Sterimol/L: 17.7432

Surface and Volume Properties

• Accessible surface: 836.142
• Positive charged surface: 519.211
• Negative charged surface: 316.931
• Volume: 464.75
• Hydrophobic surface: 331.216
• Hydrophilic surface: 504.926

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