SIAL-ZINC04556887

MMsINC code: MMs03922821

• Type: Neutral
• Formula: C₁₈H₂₅NO₁₀
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1cc(OC)ccc1)C(O)=O
• InChI: InChI=1/C18H25NO10/c1-9(21)19-14-12(22)7-18(17(25)26,29-16(14)15(24)13(23)8-20)28-11-5-3-4-10(6-11)27-2/h3-6,12-16,20,22-24H,7-8H2,1-2H3,(H,19,21)(H,25,26)/t12-,13+,14-,15+,16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=159.667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.395 g/mol
• logS: -1.40046
• SlogP: -1.7765
• Reactive groups: 0

Topological Properties

• Globularity: 0.289758
• Sterimol/B1: 2.62195
• Sterimol/B2: 5.49642
• Sterimol/B3: 6.4976
• Sterimol/B4: 7.79818
• Sterimol/L: 15.8737

Surface and Volume Properties

• Accessible surface: 623.372
• Positive charged surface: 447.731
• Negative charged surface: 175.641
• Volume: 360
• Hydrophobic surface: 373.793
• Hydrophilic surface: 249.579

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0