PUBCHEM-ZINC05664592

MMsINC code: MMs03339695

• Type: Neutral
• Formula: C₁₈H₁₇NO₉
• SMILES: O1c2c(OC1)cc1c(C(=O)NC3C1=CC(O)C(OC(=O)C)C3OC(=O)C)c2O
• InChI: InChI=1/C18H17NO9/c1-6(20)27-15-10(22)3-9-8-4-11-16(26-5-25-11)14(23)12(8)18(24)19-13(9)17(15)28-7(2)21/h3-4,10,13,15,17,22-23H,5H2,1-2H3,(H,19,24)/t10-,13+,15+,17-/m0/s1

Potential Energy
Epot(MMFF94)=97.2 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.332 g/mol
• logS: -2.53933
• SlogP: -0.1458
• Reactive groups: 0

Topological Properties

• Globularity: 0.133024
• Sterimol/B1: 2.68504
• Sterimol/B2: 3.08171
• Sterimol/B3: 5.7114
• Sterimol/B4: 6.92564
• Sterimol/L: 16.2818

Surface and Volume Properties

• Accessible surface: 593.055
• Positive charged surface: 389.107
• Negative charged surface: 203.948
• Volume: 322.875
• Hydrophobic surface: 328.734
• Hydrophilic surface: 264.321

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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