NCID-ZINC05663692

MMsINC code: MMs02484522

• Type: Neutral
• Formula: C₂₂H₃₉ClN₆O₆
• SMILES: ClC1=NOC(C1)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)CC(C)C)CCCCN)C(O)=O
• InChI: InChI=1/C22H39ClN6O6/c1-11(2)9-14(27-21(32)17(25)12(3)4)20(31)26-13(7-5-6-8-24)19(30)28-18(22(33)34)15-10-16(23)29-35-15/h11-15,17-18H,5-10,24-25H2,1-4H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)/t13-,14-,15+,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=134.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.043 g/mol
• logS: -3.79319
• SlogP: 0.025
• Reactive groups: 0

Topological Properties

• Globularity: 0.061804
• Sterimol/B1: 1.969
• Sterimol/B2: 3.72207
• Sterimol/B3: 6.01048
• Sterimol/B4: 11.1338
• Sterimol/L: 21.9705

Surface and Volume Properties

• Accessible surface: 834.562
• Positive charged surface: 543.099
• Negative charged surface: 291.463
• Volume: 480.75
• Hydrophobic surface: 391.979
• Hydrophilic surface: 442.583

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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