NCID-ZINC05340920

MMsINC code: MMs02453337

• Type: Neutral
• Formula: C₂₇H₄₆O₃
• SMILES: OC1CC2CCC3C4CCC(C(C(=O)CCC(CO)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C27H46O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,28-29H,5-16H2,1-4H3/t17-,18-,19+,20+,21-,22+,23+,24-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=226.994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.662 g/mol
• logS: -7.51172
• SlogP: 5.62
• Reactive groups: 1

Topological Properties

• Globularity: 0.112105
• Sterimol/B1: 2.69194
• Sterimol/B2: 3.80482
• Sterimol/B3: 5.43321
• Sterimol/B4: 8.60917
• Sterimol/L: 16.979

Surface and Volume Properties

• Accessible surface: 674.385
• Positive charged surface: 517.727
• Negative charged surface: 156.659
• Volume: 443
• Hydrophobic surface: 496.317
• Hydrophilic surface: 178.068

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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