ANALYTICONDISCOVERY-ZINC03838819

MMsINC code: MMs00026201

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₆
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C=1CC(O)C(O)C(NC(=O)C(NC)C)C=1)C(=O)N
• InChI: InChI=1/C21H30N4O6/c1-11(23-2)20(29)24-15-9-13(10-17(26)18(15)27)21(30)25-16(19(22)28)8-12-4-6-14(31-3)7-5-12/h4-7,9,11,15-18,23,26-27H,8,10H2,1-3H3,(H2,22,28)(H,24,29)(H,25,30)/t11-,15+,16-,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=108.249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.493 g/mol
• logS: -2.32923
• SlogP: -1.64763
• Reactive groups: 0

Topological Properties

• Globularity: 0.0983296
• Sterimol/B1: 4.58965
• Sterimol/B2: 4.85102
• Sterimol/B3: 5.60757
• Sterimol/B4: 6.60266
• Sterimol/L: 19.4511

Surface and Volume Properties

• Accessible surface: 727.823
• Positive charged surface: 517.452
• Negative charged surface: 210.371
• Volume: 408.25
• Hydrophobic surface: 432.707
• Hydrophilic surface: 295.116

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0