NCID-ZINC05607841

MMsINC code: MMs02480158

• Type: Neutral
• Formula: C₂₈H₄₀O₂
• SMILES: OC1CC2CCC3C4CCC(C(C(=O)c5ccccc5)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C28H40O2/c1-18(26(30)19-7-5-4-6-8-19)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,2)25(22)14-16-28(23,24)3/h4-8,18,20-25,29H,9-17H2,1-3H3/t18-,20-,21-,22+,23+,24-,25+,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=190.749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.626 g/mol
• logS: -8.99493
• SlogP: 6.5252
• Reactive groups: 0

Topological Properties

• Globularity: 0.0861126
• Sterimol/B1: 1.969
• Sterimol/B2: 3.29198
• Sterimol/B3: 5.16917
• Sterimol/B4: 6.70839
• Sterimol/L: 19.8307

Surface and Volume Properties

• Accessible surface: 649.89
• Positive charged surface: 444.457
• Negative charged surface: 205.433
• Volume: 430
• Hydrophobic surface: 536.398
• Hydrophilic surface: 113.492

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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