IBS-ZINC03999066

MMsINC code: MMs01873612

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₈
• SMILES: O1C(C)C(O)C(O)C(O)C1Nc1cc(NC2OC(C)C(O)C(O)C2O)ccc1C
• InChI: InChI=1/C19H30N2O8/c1-7-4-5-10(20-18-16(26)14(24)12(22)8(2)28-18)6-11(7)21-19-17(27)15(25)13(23)9(3)29-19/h4-6,8-9,12-27H,1-3H3/t8-,9-,12+,13+,14+,15+,16+,17+,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=185.924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.455 g/mol
• logS: -0.92187
• SlogP: -1.52618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0929528
• Sterimol/B1: 2.4896
• Sterimol/B2: 2.79427
• Sterimol/B3: 5.60185
• Sterimol/B4: 7.82557
• Sterimol/L: 16.9784

Surface and Volume Properties

• Accessible surface: 669.479
• Positive charged surface: 471.161
• Negative charged surface: 198.318
• Volume: 374.625
• Hydrophobic surface: 372.931
• Hydrophilic surface: 296.548

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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