ASINEX-ZINC04892646

MMsINC code: MMs00396475

• Type: Neutral
• Formula: C₁₇H₂₃NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1CC=C
• InChI: InChI=1/C17H23NO6/c1-3-6-11-7-4-5-8-12(11)23-17-14(18-10(2)20)16(22)15(21)13(9-19)24-17/h3-5,7-8,13-17,19,21-22H,1,6,9H2,2H3,(H,18,20)/t13-,14+,15+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=109.973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.372 g/mol
• logS: -2.33794
• SlogP: -0.26243
• Reactive groups: 0

Topological Properties

• Globularity: 0.184314
• Sterimol/B1: 2.45968
• Sterimol/B2: 3.42305
• Sterimol/B3: 4.26592
• Sterimol/B4: 9.33939
• Sterimol/L: 12.8312

Surface and Volume Properties

• Accessible surface: 576.505
• Positive charged surface: 392.766
• Negative charged surface: 183.739
• Volume: 319
• Hydrophobic surface: 386.012
• Hydrophilic surface: 190.493

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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