PUBCHEM-ZINC06795101

MMsINC code: MMs03862679

• Type: Neutral
• Formula: C₂₀H₃₂N₂O₅
• SMILES: O1C(CNC(=O)C(C\C=C/CCCC1=O)CC(=O)NC1(CCCC1)CO)C
• InChI: InChI=1/C20H32N2O5/c1-15-13-21-19(26)16(8-4-2-3-5-9-18(25)27-15)12-17(24)22-20(14-23)10-6-7-11-20/h2,4,15-16,23H,3,5-14H2,1H3,(H,21,26)(H,22,24)/b4-2-/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=79.7914 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: 0.176209
• Sterimol/B1: 2.15581
• Sterimol/B2: 4.08166
• Sterimol/B3: 4.3728
• Sterimol/B4: 8.51393
• Sterimol/L: 14.0502

Surface and Volume Properties

• Accessible surface: 598.05
• Positive charged surface: 441.472
• Negative charged surface: 156.578
• Volume: 374.125
• Hydrophobic surface: 437.064
• Hydrophilic surface: 160.986

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