PUBCHEM-ZINC05820966

MMsINC code: MMs03399992

• 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)=49.5435 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: 0.0850502
• Sterimol/B1: 2.71853
• Sterimol/B2: 4.07239
• Sterimol/B3: 6.07196
• Sterimol/B4: 9.67967
• Sterimol/L: 18.0609

Surface and Volume Properties

• Accessible surface: 716.765
• Positive charged surface: 524.91
• Negative charged surface: 191.855
• Volume: 369.75
• Hydrophobic surface: 424.102
• Hydrophilic surface: 292.663

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