PUBCHEM-ZINC02539733

MMsINC code: MMs02896489

• 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)=123.435 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: 0.077116
• Sterimol/B1: 2.48748
• Sterimol/B2: 4.65434
• Sterimol/B3: 4.72756
• Sterimol/B4: 8.13985
• Sterimol/L: 15.5692

Surface and Volume Properties

• Accessible surface: 609.673
• Positive charged surface: 388.306
• Negative charged surface: 221.367
• Volume: 331.25
• Hydrophobic surface: 374.215
• Hydrophilic surface: 235.458

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