PUBCHEM-ZINC06932055

MMsINC code: MMs03905890

• Type: Neutral
• Formula: C₂₀H₃₂N₂O₅
• SMILES: O1CC2(NC(=O)C(C\C=C\CCCC1=O)CC(=O)NC(CO)C)CCCC2
• InChI: InChI=1/C20H32N2O5/c1-15(13-23)21-17(24)12-16-8-4-2-3-5-9-18(25)27-14-20(22-19(16)26)10-6-7-11-20/h2,4,15-16,23H,3,5-14H2,1H3,(H,21,24)(H,22,26)/b4-2+/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=85.4995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.485 g/mol
• logS: -1.87848
• SlogP: 1.5921
• Reactive groups: 0

Topological Properties

• Globularity: 0.162657
• Sterimol/B1: 2.91544
• Sterimol/B2: 5.53379
• Sterimol/B3: 5.93238
• Sterimol/B4: 6.5932
• Sterimol/L: 15.1341

Surface and Volume Properties

• Accessible surface: 617.394
• Positive charged surface: 465.077
• Negative charged surface: 152.316
• Volume: 374.625
• Hydrophobic surface: 465.081
• Hydrophilic surface: 152.313

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