AURORAFEINCHEMIE-ZINC04044724

MMsINC code: MMs00464365

• Type: Neutral
• Formula: C₂₀H₁₉NO₆
• SMILES: O1C23C(C(C1C=C2)C(O)=O)C(=O)N(Cc1cc2OCOc2cc1)C3C(C)=C
• InChI: InChI=1/C20H19NO6/c1-10(2)17-20-6-5-13(27-20)15(19(23)24)16(20)18(22)21(17)8-11-3-4-12-14(7-11)26-9-25-12/h3-7,13,15-17H,1,8-9H2,2H3,(H,23,24)/t13-,15+,16+,17+,20+/m0/s1

Potential Energy
Epot(MMFF94)=87.3756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.373 g/mol
• logS: -2.49708
• SlogP: 1.993
• Reactive groups: 0

Topological Properties

• Globularity: 0.125269
• Sterimol/B1: 2.58883
• Sterimol/B2: 3.03485
• Sterimol/B3: 5.46306
• Sterimol/B4: 8.23
• Sterimol/L: 15.0569

Surface and Volume Properties

• Accessible surface: 576.513
• Positive charged surface: 365.724
• Negative charged surface: 210.789
• Volume: 329.875
• Hydrophobic surface: 343.955
• Hydrophilic surface: 232.558

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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