PUBCHEM-ZINC05132147

MMsINC code: MMs03207111

• 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)=216.828 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: 0.123237
• Sterimol/B1: 2.38554
• Sterimol/B2: 3.34322
• Sterimol/B3: 5.16182
• Sterimol/B4: 10.3646
• Sterimol/L: 18.3082

Surface and Volume Properties

• Accessible surface: 730.893
• Positive charged surface: 484.847
• Negative charged surface: 246.047
• Volume: 448.875
• Hydrophobic surface: 583.64
• Hydrophilic surface: 147.253

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