PUBCHEM-ZINC06260353

MMsINC code: MMs03644856

• Type: Neutral
• Formula: C₂₀H₃₂N₂O₅
• SMILES: O1CC2N(CCC2)C(=O)C(C\C=C/CCCCC1=O)CC(=O)NC(CO)C
• InChI: InChI=1/C20H32N2O5/c1-15(13-23)21-18(24)12-16-8-5-3-2-4-6-10-19(25)27-14-17-9-7-11-22(17)20(16)26/h3,5,15-17,23H,2,4,6-14H2,1H3,(H,21,24)/b5-3-/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=78.8848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.485 g/mol
• logS: -1.88417
• SlogP: 1.5442
• Reactive groups: 0

Topological Properties

• Globularity: 0.145399
• Sterimol/B1: 4.1864
• Sterimol/B2: 4.34372
• Sterimol/B3: 5.37028
• Sterimol/B4: 6.46993
• Sterimol/L: 15.2506

Surface and Volume Properties

• Accessible surface: 613.013
• Positive charged surface: 457.941
• Negative charged surface: 155.072
• Volume: 377.875
• Hydrophobic surface: 454.458
• Hydrophilic surface: 158.555

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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