ASINEX-ZINC04892651

MMsINC code: MMs00396478

• 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)=103.076 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: 0.199339
• Sterimol/B1: 2.43823
• Sterimol/B2: 3.70014
• Sterimol/B3: 4.58403
• Sterimol/B4: 9.62533
• Sterimol/L: 12.3912

Surface and Volume Properties

• Accessible surface: 578.681
• Positive charged surface: 387.653
• Negative charged surface: 191.028
• Volume: 318.75
• Hydrophobic surface: 379.154
• Hydrophilic surface: 199.527

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