PUBCHEM-ZINC06036212

MMsINC code: MMs03506008

• Type: Neutral
• Formula: C₂₄H₃₆O₄
• SMILES: OC1CC2CCC3=C4C(CCC3C2(CC1)C)(C)C(CC4=O)C(CCC(O)=O)C
• InChI: InChI=1/C24H36O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,18+,19-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=148.218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.548 g/mol
• logS: -5.57723
• SlogP: 4.7503
• Reactive groups: 1

Topological Properties

• Globularity: 0.0749864
• Sterimol/B1: 1.969
• Sterimol/B2: 3.60128
• Sterimol/B3: 3.90905
• Sterimol/B4: 6.76913
• Sterimol/L: 18.7382

Surface and Volume Properties

• Accessible surface: 607.389
• Positive charged surface: 422.564
• Negative charged surface: 184.825
• Volume: 388.125
• Hydrophobic surface: 393.004
• Hydrophilic surface: 214.385

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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