NCID-ZINC05104526

MMsINC code: MMs02440849

• Type: Neutral
• Formula: C₂₄H₃₆O₄
• SMILES: O(C(=O)C1(C2CCC34C(CC(CC3C(O)=O)C(=C4)C(C)C)C2(CCC1)C)C)C
• InChI: InChI=1/C24H36O4/c1-14(2)16-13-24-10-7-18-22(3,8-6-9-23(18,4)21(27)28-5)19(24)12-15(16)11-17(24)20(25)26/h13-15,17-19H,6-12H2,1-5H3,(H,25,26)/t15-,17+,18-,19-,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=143.084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.548 g/mol
• logS: -6.22302
• SlogP: 5.0753
• Reactive groups: 0

Topological Properties

• Globularity: 0.192814
• Sterimol/B1: 3.6582
• Sterimol/B2: 3.72957
• Sterimol/B3: 4.84837
• Sterimol/B4: 5.68591
• Sterimol/L: 15.8576

Surface and Volume Properties

• Accessible surface: 582.383
• Positive charged surface: 439.644
• Negative charged surface: 142.739
• Volume: 393.375
• Hydrophobic surface: 433.881
• Hydrophilic surface: 148.502

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1