NCID-ZINC04759009

MMsINC code: MMs02401100

• Type: Neutral
• Formula: C₂₄H₃₄O₅
• SMILES: OC1=CCC2(C(CCC3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)CC23)C1=O)C
• InChI: InChI=1/C24H34O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h10,13-18,25H,4-9,11-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17+,18+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=134.326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.531 g/mol
• logS: -4.57479
• SlogP: 4.556
• Reactive groups: 1

Topological Properties

• Globularity: 0.0635379
• Sterimol/B1: 2.13408
• Sterimol/B2: 3.38095
• Sterimol/B3: 3.53887
• Sterimol/B4: 6.62651
• Sterimol/L: 19.7204

Surface and Volume Properties

• Accessible surface: 606.986
• Positive charged surface: 397.927
• Negative charged surface: 209.059
• Volume: 390.25
• Hydrophobic surface: 349.49
• Hydrophilic surface: 257.496

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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