PUBCHEM-ZINC06036772

MMsINC code: MMs03506674

• Type: Neutral
• Formula: C₂₇H₄₂O₄
• SMILES: O1C(O)C(O)(CC1CC(C)C1CCC2\C(\CCCC12C)=C/C=C/1\CC(O)CCC\1=C)C
• InChI: InChI=1/C27H42O4/c1-17-7-10-21(28)15-20(17)9-8-19-6-5-13-26(3)23(11-12-24(19)26)18(2)14-22-16-27(4,30)25(29)31-22/h8-9,18,21-25,28-30H,1,5-7,10-16H2,2-4H3/b19-8-,20-9+/t18-,21-,22+,23-,24+,25-,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=194.901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.629 g/mol
• logS: -7.11295
• SlogP: 5.0411
• Reactive groups: 0

Topological Properties

• Globularity: 0.0781637
• Sterimol/B1: 3.91017
• Sterimol/B2: 4.53033
• Sterimol/B3: 4.62742
• Sterimol/B4: 7.34026
• Sterimol/L: 19.329

Surface and Volume Properties

• Accessible surface: 722.443
• Positive charged surface: 523.857
• Negative charged surface: 198.586
• Volume: 444.625
• Hydrophobic surface: 510.332
• Hydrophilic surface: 212.111

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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