NCID-ZINC04934559

MMsINC code: MMs02417231

• Type: Neutral
• Formula: C₂₇H₃₇IO₈
• SMILES: ICC(OCC12C3C(CCC1(O)CC(OC(=O)C)CC2)C1(O)CCC(C1(CC3)C)C1=CC(OC1)=O)=O
• InChI: InChI=1/C27H37IO8/c1-16(29)36-18-3-8-25(15-35-23(31)13-28)20-4-7-24(2)19(17-11-22(30)34-14-17)6-10-27(24,33)21(20)5-9-26(25,32)12-18/h11,18-21,32-33H,3-10,12-15H2,1-2H3/t18-,19-,20+,21+,24+,25+,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=193.506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.489 g/mol
• logS: -5.75272
• SlogP: 3.2483
• Reactive groups: 1

Topological Properties

• Globularity: 0.187512
• Sterimol/B1: 2.37911
• Sterimol/B2: 3.30351
• Sterimol/B3: 5.97197
• Sterimol/B4: 9.84285
• Sterimol/L: 17.2966

Surface and Volume Properties

• Accessible surface: 722.24
• Positive charged surface: 427.562
• Negative charged surface: 294.678
• Volume: 487
• Hydrophobic surface: 518.134
• Hydrophilic surface: 204.106

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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