PUBCHEM-ZINC06036235

MMsINC code: MMs03506052

• Type: Neutral
• Formula: C₂₄H₃₄O₄
• SMILES: OC1CC2C(C3CCC(C(CCC(O)=O)C)C13C)C=CC1=CC(=O)CCC12C
• InChI: InChI=1/C24H34O4/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/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=132.306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.532 g/mol
• logS: -4.92398
• SlogP: 4.3822
• Reactive groups: 1

Topological Properties

• Globularity: 0.076447
• Sterimol/B1: 2.00559
• Sterimol/B2: 3.93211
• Sterimol/B3: 4.03494
• Sterimol/B4: 6.69837
• Sterimol/L: 19.5368

Surface and Volume Properties

• Accessible surface: 602.827
• Positive charged surface: 395.28
• Negative charged surface: 207.547
• Volume: 386.25
• Hydrophobic surface: 371.793
• Hydrophilic surface: 231.034

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