FDA-ZINC03831411

MMsINC code: MMs01727297

• Type: Neutral
• Formula: C₂₇H₃₆N₂O₄
• SMILES: O(CC)c1cc(ccc1C(O)=O)CC(=O)NC(CC(C)C)c1ccccc1N1CCCCC1
• InChI: InChI=1/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=163.66 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.595 g/mol
• logS: -5.94835
• SlogP: 5.31537
• Reactive groups: 0

Topological Properties

• Globularity: 0.178943
• Sterimol/B1: 2.31032
• Sterimol/B2: 4.2495
• Sterimol/B3: 7.44732
• Sterimol/B4: 8.09941
• Sterimol/L: 16.7493

Surface and Volume Properties

• Accessible surface: 772.173
• Positive charged surface: 540.891
• Negative charged surface: 231.282
• Volume: 460.75
• Hydrophobic surface: 590.412
• Hydrophilic surface: 181.761

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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