PUBCHEM-ZINC05820828

MMsINC code: MMs03399848

• Type: Neutral
• Formula: C₁₉H₃₃NO₆
• SMILES: OC1CC(O)C(NC(=O)C(O)CCCCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C19H33NO6/c1-2-3-6-10-14(21)19(26)20-18-13(15(22)12-16(18)23)9-7-4-5-8-11-17(24)25/h4,7,13-16,18,21-23H,2-3,5-6,8-12H2,1H3,(H,20,26)(H,24,25)/b7-4+/t13-,14-,15-,16+,18+/m0/s1

Potential Energy
Epot(MMFF94)=49.4844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.474 g/mol
• logS: -2.94661
• SlogP: 1.3553
• Reactive groups: 0

Topological Properties

• Globularity: 0.0752937
• Sterimol/B1: 3.38293
• Sterimol/B2: 3.6692
• Sterimol/B3: 3.98498
• Sterimol/B4: 11.822
• Sterimol/L: 15.0274

Surface and Volume Properties

• Accessible surface: 721.98
• Positive charged surface: 527.713
• Negative charged surface: 194.266
• Volume: 373.625
• Hydrophobic surface: 427.299
• Hydrophilic surface: 294.681

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