ANALYTICONDISCOVERY-ZINC04221484

MMsINC code: MMs00029849

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₁₀
• SMILES: o1cccc1C(=O)NC1CC(N(C1)C(=O)C1CCCCC1C(=O)N1CC(NC(=O)COC)CC1C(O)=O)C(O)=O
• InChI: InChI=1/C26H34N4O10/c1-39-13-21(31)27-14-9-18(25(35)36)29(11-14)23(33)16-5-2-3-6-17(16)24(34)30-12-15(10-19(30)26(37)38)28-22(32)20-7-4-8-40-20/h4,7-8,14-19H,2-3,5-6,9-13H2,1H3,(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t14-,15-,16-,17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=122.635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.576 g/mol
• logS: -3.51963
• SlogP: -0.3134
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558398
• Sterimol/B1: 3.87207
• Sterimol/B2: 3.91553
• Sterimol/B3: 4.81906
• Sterimol/B4: 8.47834
• Sterimol/L: 23.9493

Surface and Volume Properties

• Accessible surface: 854.125
• Positive charged surface: 600.949
• Negative charged surface: 253.176
• Volume: 497.5
• Hydrophobic surface: 589.874
• Hydrophilic surface: 264.251

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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