PUBCHEM-ZINC04774943

MMsINC code: MMs03169514

• Type: Neutral
• Formula: C₂₄H₃₆O₄
• SMILES: OC1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)C=C3C2(CC1)C
• InChI: InChI=1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h13-19,25H,4-12H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18-,19+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=144.433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.548 g/mol
• logS: -5.4486
• SlogP: 4.6062
• Reactive groups: 1

Topological Properties

• Globularity: 0.077056
• Sterimol/B1: 2.19928
• Sterimol/B2: 3.50408
• Sterimol/B3: 3.91587
• Sterimol/B4: 6.35064
• Sterimol/L: 19.7537

Surface and Volume Properties

• Accessible surface: 607.72
• Positive charged surface: 425.617
• Negative charged surface: 182.103
• Volume: 388.5
• Hydrophobic surface: 392.709
• Hydrophilic surface: 215.011

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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