NCID-ZINC05822650

MMsINC code: MMs02502568

• 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)=138.531 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: 0.108445
• Sterimol/B1: 2.00358
• Sterimol/B2: 5.3814
• Sterimol/B3: 6.83183
• Sterimol/B4: 7.20918
• Sterimol/L: 18.7401

Surface and Volume Properties

• Accessible surface: 766.015
• Positive charged surface: 437.78
• Negative charged surface: 328.236
• Volume: 527.25
• Hydrophobic surface: 537.218
• Hydrophilic surface: 228.797

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