PUBCHEM-ZINC05761294

MMsINC code: MMs03374555

• Type: Neutral
• Formula: C₂₇H₄₂O₃
• SMILES: OC1CC(O)C\C(=C\C=C/2\CC3CCC(C(\C=C\C(O)C(C)C)C)C3(CC\2)C)\C1=C
• InChI: InChI=1/C27H42O3/c1-17(2)25(29)11-6-18(3)24-10-9-22-14-20(12-13-27(22,24)5)7-8-21-15-23(28)16-26(30)19(21)4/h6-8,11,17-18,22-26,28-30H,4,9-10,12-16H2,1-3,5H3/b11-6+,20-7-,21-8-/t18-,22+,23-,24-,25+,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=147.391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.63 g/mol
• logS: -7.24479
• SlogP: 5.3366
• Reactive groups: 0

Topological Properties

• Globularity: 0.0391365
• Sterimol/B1: 1.97541
• Sterimol/B2: 4.52655
• Sterimol/B3: 4.97162
• Sterimol/B4: 5.2092
• Sterimol/L: 22.0101

Surface and Volume Properties

• Accessible surface: 739.961
• Positive charged surface: 529.512
• Negative charged surface: 210.449
• Volume: 446
• Hydrophobic surface: 515.89
• Hydrophilic surface: 224.071

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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