IBS-ZINC04082064

MMsINC code: MMs01878762

• Type: Neutral
• Formula: C₂₄H₄₀O₄
• SMILES: OC1C2C3CCC(C(CCC(O)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
• InChI: InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=143.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.58 g/mol
• logS: -6.26385
• SlogP: 4.4779
• Reactive groups: 0

Topological Properties

• Globularity: 0.072944
• Sterimol/B1: 2.20654
• Sterimol/B2: 3.31412
• Sterimol/B3: 3.9591
• Sterimol/B4: 6.65731
• Sterimol/L: 19.0662

Surface and Volume Properties

• Accessible surface: 610.29
• Positive charged surface: 454.823
• Negative charged surface: 155.468
• Volume: 396.75
• Hydrophobic surface: 396.025
• Hydrophilic surface: 214.265

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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