PUBCHEM-ZINC06175800

MMsINC code: MMs03581904

• Type: Neutral
• Formula: C₂₄H₃₂O₄
• SMILES: O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)C(C3)C)C)C(=O)C
• InChI: InChI=1/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h6,9,13-14,18-20H,7-8,10-12H2,1-5H3/t14-,18-,19+,20+,22-,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=212.484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.516 g/mol
• logS: -6.3582
• SlogP: 4.4312
• Reactive groups: 1

Topological Properties

• Globularity: 0.212783
• Sterimol/B1: 2.11536
• Sterimol/B2: 2.7884
• Sterimol/B3: 6.49185
• Sterimol/B4: 6.7721
• Sterimol/L: 16.1588

Surface and Volume Properties

• Accessible surface: 565.133
• Positive charged surface: 353.785
• Negative charged surface: 211.348
• Volume: 375.25
• Hydrophobic surface: 439.05
• Hydrophilic surface: 126.083

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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: 0
• Oprea's lead like rule: 1