PUBCHEM-ZINC05923645

MMsINC code: MMs03445211

• Type: Neutral
• Formula: C₂₈H₄₄O₃
• SMILES: OC1CC(O)C\C(=C\C=C\2/C3CCC(C(\C=C\CC(O)(CC)C)C)C3(CCC/2)C)\C1=C
• InChI: InChI=1/C28H44O3/c1-6-27(4,31)15-7-9-19(2)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)3/h7,9,11-12,19,23-26,29-31H,3,6,8,10,13-18H2,1-2,4-5H3/b9-7+,21-11-,22-12-/t19-,23+,24-,25+,26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=195.009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.657 g/mol
• logS: -7.5656
• SlogP: 5.8708
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796634
• Sterimol/B1: 3.57309
• Sterimol/B2: 4.43926
• Sterimol/B3: 4.81988
• Sterimol/B4: 8.93561
• Sterimol/L: 18.744

Surface and Volume Properties

• Accessible surface: 739.571
• Positive charged surface: 539.816
• Negative charged surface: 199.754
• Volume: 459.125
• Hydrophobic surface: 523.183
• Hydrophilic surface: 216.388

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