PUBCHEM-ZINC05834724

MMsINC code: MMs03407378

• Type: Neutral
• Formula: C₁₉H₃₃NO₅
• SMILES: OC1CC(O)C(\C=C\C(O)CNCCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C19H33NO5/c1-2-11-20-13-14(21)9-10-16-15(17(22)12-18(16)23)7-5-3-4-6-8-19(24)25/h3,5,9-10,14-18,20-23H,2,4,6-8,11-13H2,1H3,(H,24,25)/b5-3+,10-9+/t14-,15-,16-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=61.5159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.475 g/mol
• logS: -1.25762
• SlogP: 1.4622
• Reactive groups: 0

Topological Properties

• Globularity: 0.0400552
• Sterimol/B1: 3.24882
• Sterimol/B2: 3.68154
• Sterimol/B3: 4.74991
• Sterimol/B4: 8.31598
• Sterimol/L: 20.6107

Surface and Volume Properties

• Accessible surface: 717.393
• Positive charged surface: 547.398
• Negative charged surface: 169.994
• Volume: 367.125
• Hydrophobic surface: 433.805
• Hydrophilic surface: 283.588

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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