FDA-ZINC03831409

MMsINC code: MMs01727293

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₅
• SMILES: O(C(=O)C(NC(C(=O)N1C2C(CC1C(O)=O)CCC2)C)CCc1ccccc1)CC
• InChI: InChI=1/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=146.453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.518 g/mol
• logS: -3.69472
• SlogP: 2.38317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0933705
• Sterimol/B1: 2.43883
• Sterimol/B2: 3.85966
• Sterimol/B3: 4.06506
• Sterimol/B4: 11.2134
• Sterimol/L: 16.379

Surface and Volume Properties

• Accessible surface: 715.774
• Positive charged surface: 485.265
• Negative charged surface: 230.508
• Volume: 408.375
• Hydrophobic surface: 568.816
• Hydrophilic surface: 146.958

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1