PUBCHEM-ZINC01320008

MMsINC code: MMs02796515

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=115.55 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: 0.139584
• Sterimol/B1: 2.31817
• Sterimol/B2: 5.92284
• Sterimol/B3: 6.37869
• Sterimol/B4: 6.48019
• Sterimol/L: 14.8094

Surface and Volume Properties

• Accessible surface: 613.64
• Positive charged surface: 386.434
• Negative charged surface: 227.206
• Volume: 330.625
• Hydrophobic surface: 372.599
• Hydrophilic surface: 241.041

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