PUBCHEM-ZINC05830601

MMsINC code: MMs03405334

• Type: Neutral
• Formula: C₂₇H₃₈O₄
• SMILES: OC1(\C=C/C(=C/C=C\C(=C\C=C\C=C(\C=C/C(O)=O)/C)\C)/C)C(CCCC1(O)C)(C)C
• InChI: InChI=1/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/b8-7+,13-9-,16-15-,20-17-,21-11-,22-12+,23-14+/t26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=237.783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.597 g/mol
• logS: -8.53441
• SlogP: 5.8269
• Reactive groups: 0

Topological Properties

• Globularity: 0.0499058
• Sterimol/B1: 2.37301
• Sterimol/B2: 3.75709
• Sterimol/B3: 4.30954
• Sterimol/B4: 7.22561
• Sterimol/L: 21.12

Surface and Volume Properties

• Accessible surface: 725.701
• Positive charged surface: 481.773
• Negative charged surface: 243.928
• Volume: 448.75
• Hydrophobic surface: 580.589
• Hydrophilic surface: 145.112

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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