NCID-ZINC05461993

MMsINC code: MMs02464081

• Type: Neutral
• Formula: C₂₃H₂₇N₇O₉
• SMILES: O=C1N=C(NC=2NCC(N(C1=2)C(=O)C(OCC)=O)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C23H27N7O9/c1-2-39-22(38)20(35)30-13(10-26-17-16(30)19(34)29-23(24)28-17)9-25-12-5-3-11(4-6-12)18(33)27-14(21(36)37)7-8-15(31)32/h3-6,13-14,25H,2,7-10H2,1H3,(H,27,33)(H,31,32)(H,36,37)(H4,24,26,28,29,34)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=173.21 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.509 g/mol
• logS: -3.56416
• SlogP: -1.8766
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753269
• Sterimol/B1: 2.50205
• Sterimol/B2: 3.13058
• Sterimol/B3: 5.98706
• Sterimol/B4: 12.8053
• Sterimol/L: 18.5376

Surface and Volume Properties

• Accessible surface: 837.624
• Positive charged surface: 549.535
• Negative charged surface: 288.089
• Volume: 461.625
• Hydrophobic surface: 353.306
• Hydrophilic surface: 484.318

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• 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