PUBCHEM-ZINC05820827

MMsINC code: MMs03399846

• Type: Neutral
• Formula: C₁₉H₃₁NO₆
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1NC(=O)C(O)CCCCC
• InChI: InChI=1/C19H31NO6/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/h4,7,13-14,16,18,21,23H,2-3,5-6,8-12H2,1H3,(H,20,26)(H,24,25)/b7-4+/t13-,14-,16+,18+/m0/s1

Potential Energy
Epot(MMFF94)=45.7615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.458 g/mol
• logS: -2.8408
• SlogP: 1.5635
• Reactive groups: 0

Topological Properties

• Globularity: 0.0592441
• Sterimol/B1: 2.87691
• Sterimol/B2: 3.53569
• Sterimol/B3: 3.75656
• Sterimol/B4: 12.1482
• Sterimol/L: 15.6138

Surface and Volume Properties

• Accessible surface: 715.63
• Positive charged surface: 496.257
• Negative charged surface: 219.373
• Volume: 364.875
• Hydrophobic surface: 419.674
• Hydrophilic surface: 295.956

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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