PUBCHEM-ZINC06762865

MMsINC code: MMs03856288

• Type: Neutral
• Formula: C₂₃H₃₈N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C/CCCCC1=O)CC(=O)NC1(CCCC1)CO)C(C)C
• InChI: InChI=1/C23H38N2O5/c1-17(2)19-15-30-21(28)11-7-5-3-4-6-10-18(22(29)24-19)14-20(27)25-23(16-26)12-8-9-13-23/h4,6,17-19,26H,3,5,7-16H2,1-2H3,(H,24,29)(H,25,27)/b6-4-/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=126.085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.566 g/mol
• logS: -2.79724
• SlogP: 2.6183
• Reactive groups: 0

Topological Properties

• Globularity: 0.110251
• Sterimol/B1: 2.09481
• Sterimol/B2: 3.71517
• Sterimol/B3: 4.52281
• Sterimol/B4: 10.7044
• Sterimol/L: 16.2711

Surface and Volume Properties

• Accessible surface: 648.121
• Positive charged surface: 473.498
• Negative charged surface: 174.623
• Volume: 427.125
• Hydrophobic surface: 489.526
• Hydrophilic surface: 158.595

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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