PUBCHEM-ZINC06761371

MMsINC code: MMs03854689

• Type: Neutral
• Formula: C₁₄H₂₃NO₈
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(CC=C)C(O)=O
• InChI: InChI=1/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9-,10-,11-,12+,14+/m1/s1

Potential Energy
Epot(MMFF94)=108.275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.337 g/mol
• logS: -0.141
• SlogP: -2.2455
• Reactive groups: 0

Topological Properties

• Globularity: 0.355639
• Sterimol/B1: 2.76751
• Sterimol/B2: 3.13688
• Sterimol/B3: 5.76075
• Sterimol/B4: 7.43244
• Sterimol/L: 12.1153

Surface and Volume Properties

• Accessible surface: 533.079
• Positive charged surface: 369.958
• Negative charged surface: 163.121
• Volume: 297.125
• Hydrophobic surface: 262.279
• Hydrophilic surface: 270.8

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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