PUBCHEM-ZINC03082118

MMsINC code: MMs02991251

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: O1C2(C(OC1CCC)CC1C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(O)=O
• InChI: InChI=1/C24H32O6/c1-4-5-19-29-18-11-16-15-7-6-13-10-14(25)8-9-22(13,2)20(15)17(26)12-23(16,3)24(18,30-19)21(27)28/h8-10,15-20,26H,4-7,11-12H2,1-3H3,(H,27,28)/t15-,16-,17+,18-,19-,20-,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=159.105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -4.58375
• SlogP: 3.24
• Reactive groups: 1

Topological Properties

• Globularity: 0.134851
• Sterimol/B1: 2.36402
• Sterimol/B2: 4.30832
• Sterimol/B3: 4.45992
• Sterimol/B4: 9.28875
• Sterimol/L: 16.1625

Surface and Volume Properties

• Accessible surface: 624.674
• Positive charged surface: 426.176
• Negative charged surface: 198.497
• Volume: 392.625
• Hydrophobic surface: 413.703
• Hydrophilic surface: 210.971

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1