PUBCHEM-ZINC04556892

MMsINC code: MMs03133676

• Type: Neutral
• Formula: C₁₈H₂₁NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc2OC(=O)C=C(c2cc1)C
• InChI: InChI=1/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t13-,15+,16+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=125.695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.365 g/mol
• logS: -2.8963
• SlogP: -0.6686
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806796
• Sterimol/B1: 3.50239
• Sterimol/B2: 3.91952
• Sterimol/B3: 3.92339
• Sterimol/B4: 7.09091
• Sterimol/L: 15.5569

Surface and Volume Properties

• Accessible surface: 606.886
• Positive charged surface: 397.076
• Negative charged surface: 209.81
• Volume: 329.25
• Hydrophobic surface: 388.856
• Hydrophilic surface: 218.03

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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