PUBCHEM-ZINC03793032

MMsINC code: MMs03076318

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₅
• SMILES: O(C(=O)C(NC(C(=O)N1C2CCC(CC2)C1C(O)=O)C)CCc1ccccc1)CC
• InChI: InChI=1/C23H32N2O5/c1-3-30-23(29)19(14-9-16-7-5-4-6-8-16)24-15(2)21(26)25-18-12-10-17(11-13-18)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28)/t15-,17-,18+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=123.865 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: 0.105026
• Sterimol/B1: 2.48344
• Sterimol/B2: 4.01026
• Sterimol/B3: 4.70751
• Sterimol/B4: 10.8928
• Sterimol/L: 16.8651

Surface and Volume Properties

• Accessible surface: 711.883
• Positive charged surface: 479.671
• Negative charged surface: 232.212
• Volume: 408.25
• Hydrophobic surface: 551.975
• Hydrophilic surface: 159.908

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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