NCID-ZINC05028793

MMsINC code: MMs02429752

• Type: Neutral
• Formula: C₁₇H₁₉NO₆
• SMILES: O1c2cc(ccc2OC1)C12CC(O)CCC1NC(=O)C2C(OC)=O
• InChI: InChI=1/C17H19NO6/c1-22-16(21)14-15(20)18-13-5-3-10(19)7-17(13,14)9-2-4-11-12(6-9)24-8-23-11/h2,4,6,10,13-14,19H,3,5,7-8H2,1H3,(H,18,20)/t10-,13-,14+,17-/m1/s1

Potential Energy
Epot(MMFF94)=100.799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.34 g/mol
• logS: -2.1618
• SlogP: 0.4855
• Reactive groups: 0

Topological Properties

• Globularity: 0.226773
• Sterimol/B1: 2.51529
• Sterimol/B2: 2.55283
• Sterimol/B3: 6.28325
• Sterimol/B4: 6.7167
• Sterimol/L: 13.4988

Surface and Volume Properties

• Accessible surface: 508.695
• Positive charged surface: 353.279
• Negative charged surface: 155.416
• Volume: 290.625
• Hydrophobic surface: 324.992
• Hydrophilic surface: 183.703

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1