ASINEX-ZINC04892653

MMsINC code: MMs00396479

• 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)=102.54 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: 0.247826
• Sterimol/B1: 2.12451
• Sterimol/B2: 3.30055
• Sterimol/B3: 5.9605
• Sterimol/B4: 10.0571
• Sterimol/L: 12.9058

Surface and Volume Properties

• Accessible surface: 574.951
• Positive charged surface: 393.12
• Negative charged surface: 181.831
• Volume: 321.875
• Hydrophobic surface: 376.726
• Hydrophilic surface: 198.225

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