NCID-ZINC05822647

MMsINC code: MMs02502566

• Type: Neutral
• Formula: C₂₇H₃₈IN₃O₆
• SMILES: Ic1cc(ccc1O)CC1N(C)C(=O)CNC(=O)C(C\C(=C/C(CC(OC(=O)C(NC1=O)C)C)C)\C)C
• InChI: InChI=1/C27H38IN3O6/c1-15-9-16(2)11-18(4)37-27(36)19(5)30-26(35)22(13-20-7-8-23(32)21(28)12-20)31(6)24(33)14-29-25(34)17(3)10-15/h7-9,12,16-19,22,32H,10-11,13-14H2,1-6H3,(H,29,34)(H,30,35)/b15-9-/t16-,17-,18+,19+,22+/m1/s1

Potential Energy
Epot(MMFF94)=151.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 627.52 g/mol
• logS: -5.07337
• SlogP: 2.93117
• Reactive groups: 0

Topological Properties

• Globularity: 0.109021
• Sterimol/B1: 2.21911
• Sterimol/B2: 6.28652
• Sterimol/B3: 6.81637
• Sterimol/B4: 7.5826
• Sterimol/L: 18.2213

Surface and Volume Properties

• Accessible surface: 786.544
• Positive charged surface: 474.282
• Negative charged surface: 312.263
• Volume: 522.375
• Hydrophobic surface: 565.303
• Hydrophilic surface: 221.241

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0