CHEMSTAR-ZINC04065531

MMsINC code: MMs01094006

• Type: Neutral
• Formula: C₂₆H₃₉N₅O₉
• SMILES: O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)C)CC(C)C)C
• InChI: InChI=1/C26H39N5O9/c1-15(2)12-20(30-22(33)16(3)29-25(36)40-26(5,6)7)23(34)27-13-21(32)28-17(4)24(35)39-14-18-8-10-19(11-9-18)31(37)38/h8-11,15-17,20H,12-14H2,1-7H3,(H,27,34)(H,28,32)(H,29,36)(H,30,33)/t16-,17+,20-/m1/s1

Potential Energy
Epot(MMFF94)=134.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 565.624 g/mol
• logS: -6.51941
• SlogP: 1.9694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0215031
• Sterimol/B1: 2.09754
• Sterimol/B2: 3.67171
• Sterimol/B3: 3.97942
• Sterimol/B4: 8.22005
• Sterimol/L: 30.1524

Surface and Volume Properties

• Accessible surface: 947.667
• Positive charged surface: 578.652
• Negative charged surface: 369.014
• Volume: 530.625
• Hydrophobic surface: 563.157
• Hydrophilic surface: 384.51

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0