NCID-ZINC04877418

MMsINC code: MMs02411397

• Type: Neutral
• Formula: C₂₂H₂₇NO₇
• SMILES: O1C2(OC(C(C)C1C(\C=C(\C=C\C(\O)=C\1/C(=O)CNC/1=O)/C)C)C(=O)C1OC12C)C
• InChI: InChI=1/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/b7-6+,10-8+,15-13+/t11-,12-,17-,18+,19+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=103.87 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.458 g/mol
• logS: -4.49168
• SlogP: 1.5125
• Reactive groups: 1

Topological Properties

• Globularity: 0.100879
• Sterimol/B1: 2.01543
• Sterimol/B2: 3.47112
• Sterimol/B3: 6.09919
• Sterimol/B4: 7.09789
• Sterimol/L: 18.139

Surface and Volume Properties

• Accessible surface: 644.217
• Positive charged surface: 400.77
• Negative charged surface: 243.448
• Volume: 382.125
• Hydrophobic surface: 363.064
• Hydrophilic surface: 281.153

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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