PUBCHEM-ZINC06038002

MMsINC code: MMs03508087

• Type: Neutral
• Formula: C₂₅H₄₂O₃
• SMILES: OC1CC2CC(C3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C)C
• InChI: InChI=1/C25H42O3/c1-15(5-8-22(27)28)19-6-7-20-23-16(2)13-17-14-18(26)9-11-24(17,3)21(23)10-12-25(19,20)4/h15-21,23,26H,5-14H2,1-4H3,(H,27,28)/t15-,16+,17-,18-,19-,20+,21+,23+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=168.102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.608 g/mol
• logS: -8.75063
• SlogP: 5.7531
• Reactive groups: 0

Topological Properties

• Globularity: 0.107248
• Sterimol/B1: 2.29642
• Sterimol/B2: 4.24195
• Sterimol/B3: 4.55253
• Sterimol/B4: 7.63781
• Sterimol/L: 18.1332

Surface and Volume Properties

• Accessible surface: 618.264
• Positive charged surface: 446.467
• Negative charged surface: 171.797
• Volume: 407.375
• Hydrophobic surface: 411.069
• Hydrophilic surface: 207.195

Pharmacophoric Properties

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