PUBCHEM-ZINC05276727

MMsINC code: MMs03230565

• Type: Neutral
• Formula: C₂₃H₃₀O₅
• SMILES: O1CC(=CC1=O)C1CC=C2C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C=O
• InChI: InChI=1/C23H30O5/c1-21-7-6-19-16(18(21)3-2-17(21)14-10-20(26)28-12-14)5-9-23(27)11-15(25)4-8-22(19,23)13-24/h3,10,13,15-17,19,25,27H,2,4-9,11-12H2,1H3/t15-,16+,17+,19-,21+,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=124.094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.488 g/mol
• logS: -3.75479
• SlogP: 2.7034
• Reactive groups: 1

Topological Properties

• Globularity: 0.136246
• Sterimol/B1: 3.03905
• Sterimol/B2: 3.58426
• Sterimol/B3: 4.94531
• Sterimol/B4: 5.50888
• Sterimol/L: 16.1411

Surface and Volume Properties

• Accessible surface: 560.44
• Positive charged surface: 385.901
• Negative charged surface: 174.539
• Volume: 366.5
• Hydrophobic surface: 349.317
• Hydrophilic surface: 211.123

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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