NANOSIN-ZINC04257859

MMsINC code: MMs02205533

• Type: Neutral
• Formula: C₁₆H₂₃NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCc1ccccc1
• InChI: InChI=1/C16H23NO6/c1-10(19)17-13-15(21)14(20)12(9-18)23-16(13)22-8-7-11-5-3-2-4-6-11/h2-6,12-16,18,20-21H,7-9H2,1H3,(H,17,19)/t12-,13+,14+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=88.3929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.361 g/mol
• logS: -1.30707
• SlogP: -0.81063
• Reactive groups: 0

Topological Properties

• Globularity: 0.138562
• Sterimol/B1: 2.10758
• Sterimol/B2: 2.36056
• Sterimol/B3: 5.98004
• Sterimol/B4: 8.99801
• Sterimol/L: 14.6428

Surface and Volume Properties

• Accessible surface: 593.524
• Positive charged surface: 408.899
• Negative charged surface: 184.625
• Volume: 305.875
• Hydrophobic surface: 427.909
• Hydrophilic surface: 165.615

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