PUBCHEM-ZINC06036027

MMsINC code: MMs03505777

• Type: Neutral
• Formula: C₂₈H₄₄O₃
• SMILES: OC1CC(O)C\C(=C\C=C\2/C3CCC(C(\C=C\C(O)(C(C)C)C)C)C3(CCC/2)C)\C1=C
• InChI: InChI=1/C28H44O3/c1-18(2)28(6,31)15-13-19(3)24-11-12-25-21(8-7-14-27(24,25)5)9-10-22-16-23(29)17-26(30)20(22)4/h9-10,13,15,18-19,23-26,29-31H,4,7-8,11-12,14,16-17H2,1-3,5-6H3/b15-13+,21-9-,22-10-/t19-,23-,24-,25+,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=192.426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.657 g/mol
• logS: -7.572
• SlogP: 5.7267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0821875
• Sterimol/B1: 2.48419
• Sterimol/B2: 4.10043
• Sterimol/B3: 5.81115
• Sterimol/B4: 8.83983
• Sterimol/L: 18.5646

Surface and Volume Properties

• Accessible surface: 730.842
• Positive charged surface: 524.505
• Negative charged surface: 206.337
• Volume: 462.25
• Hydrophobic surface: 501.191
• Hydrophilic surface: 229.651

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