PUBCHEM-ZINC06267375

MMsINC code: MMs03648461

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₅
• SMILES: O(C(CNC(=O)C(CC=C)CC(=O)NC(CO)C)c1ccccc1)C(=O)CCC=C
• InChI: InChI=1/C23H32N2O5/c1-4-6-13-22(28)30-20(18-11-8-7-9-12-18)15-24-23(29)19(10-5-2)14-21(27)25-17(3)16-26/h4-5,7-9,11-12,17,19-20,26H,1-2,6,10,13-16H2,3H3,(H,24,29)(H,25,27)/t17-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=63.4512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.518 g/mol
• logS: -3.76684
• SlogP: 2.5282
• Reactive groups: 1

Topological Properties

• Globularity: 0.0454052
• Sterimol/B1: 3.39525
• Sterimol/B2: 3.9076
• Sterimol/B3: 5.68577
• Sterimol/B4: 9.19971
• Sterimol/L: 19.2745

Surface and Volume Properties

• Accessible surface: 795.728
• Positive charged surface: 519.528
• Negative charged surface: 276.2
• Volume: 423.625
• Hydrophobic surface: 553.277
• Hydrophilic surface: 242.451

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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