PUBCHEM-ZINC04826611

MMsINC code: MMs03176185

• Type: Neutral
• Formula: C₂₈H₄₆O₂
• SMILES: OC(=O)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C28H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-21-17-20(26(29)30)13-15-27(21,4)25(22)14-16-28(23,24)5/h9,18-20,22-25H,6-8,10-17H2,1-5H3,(H,29,30)/t19-,20+,22-,23+,24+,25-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=180.38 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.674 g/mol
• logS: -10.6053
• SlogP: 7.7286
• Reactive groups: 0

Topological Properties

• Globularity: 0.077362
• Sterimol/B1: 3.76218
• Sterimol/B2: 4.08762
• Sterimol/B3: 4.102
• Sterimol/B4: 5.8094
• Sterimol/L: 20.6795

Surface and Volume Properties

• Accessible surface: 686.618
• Positive charged surface: 498.69
• Negative charged surface: 187.928
• Volume: 450.875
• Hydrophobic surface: 510.95
• Hydrophilic surface: 175.668

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 1