AURORAFEINCHEMIE-ZINC04712361

MMsINC code: MMs00470317

• Type: Neutral
• Formula: C₂₇H₄₂O₃
• SMILES: OC1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(\C=C/CC(C)C)C(O)=O)CC3)C
• InChI: InChI=1/C27H42O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h5,7,12,17,19-24,28H,6,8-11,13-16H2,1-4H3,(H,29,30)/b7-5-/t19-,20-,21-,22+,23-,24-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=140.509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.63 g/mol
• logS: -7.90731
• SlogP: 6.2294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0712992
• Sterimol/B1: 2.70198
• Sterimol/B2: 3.05922
• Sterimol/B3: 4.78605
• Sterimol/B4: 6.64192
• Sterimol/L: 20.0922

Surface and Volume Properties

• Accessible surface: 694.507
• Positive charged surface: 504.38
• Negative charged surface: 190.127
• Volume: 437.625
• Hydrophobic surface: 480.184
• Hydrophilic surface: 214.323

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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