PUBCHEM-ZINC05857565

MMsINC code: MMs03420533

• Type: Neutral
• Formula: C₂₂H₃₂O₄
• SMILES: O(C(=O)C)C1CCC2(C(CCC(=C)C2CCC(C=C)=C)C1(C(O)=O)C)C
• InChI: InChI=1/C22H32O4/c1-7-14(2)8-10-17-15(3)9-11-18-21(17,5)13-12-19(26-16(4)23)22(18,6)20(24)25/h7,17-19H,1-3,8-13H2,4-6H3,(H,24,25)/t17-,18-,19+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=146.064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.494 g/mol
• logS: -6.20894
• SlogP: 4.9139
• Reactive groups: 0

Topological Properties

• Globularity: 0.18873
• Sterimol/B1: 3.51237
• Sterimol/B2: 4.29793
• Sterimol/B3: 4.37743
• Sterimol/B4: 7.32577
• Sterimol/L: 15.5952

Surface and Volume Properties

• Accessible surface: 593.478
• Positive charged surface: 353.314
• Negative charged surface: 240.164
• Volume: 368.25
• Hydrophobic surface: 385.197
• Hydrophilic surface: 208.281

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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