NCID-ZINC04429997

MMsINC code: MMs02387948

• Type: Neutral
• Formula: C₂₈H₄₁NO₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)C1CCCN(C1)C
• InChI: InChI=1/C28H41NO6/c1-26-10-8-19(30)13-18(26)6-7-20-21-9-11-28(34,27(21,2)14-22(31)24(20)26)23(32)16-35-25(33)17-5-4-12-29(3)15-17/h13,17,20-22,24,31,34H,4-12,14-16H2,1-3H3/t17-,20+,21-,22-,24-,26-,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=188.288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.637 g/mol
• logS: -3.75223
• SlogP: 2.6743
• Reactive groups: 1

Topological Properties

• Globularity: 0.0933086
• Sterimol/B1: 3.72081
• Sterimol/B2: 5.32987
• Sterimol/B3: 5.49364
• Sterimol/B4: 5.56204
• Sterimol/L: 20.4869

Surface and Volume Properties

• Accessible surface: 741.325
• Positive charged surface: 560.625
• Negative charged surface: 180.701
• Volume: 469.75
• Hydrophobic surface: 568.184
• Hydrophilic surface: 173.141

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0