PUBCHEM-ZINC06036232

MMsINC code: MMs03506046

• Type: Neutral
• Formula: C₂₅H₄₂O₄
• SMILES: OC1(C2C3CCC(C(CCC(O)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C)C
• InChI: InChI=1/C25H42O4/c1-15(5-8-21(27)28)18-6-7-19-22-20(10-12-24(18,19)3)23(2)11-9-17(26)13-16(23)14-25(22,4)29/h15-20,22,26,29H,5-14H2,1-4H3,(H,27,28)/t15-,16+,17-,18-,19+,20+,22+,23+,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=191.714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.607 g/mol
• logS: -6.59106
• SlogP: 4.868
• Reactive groups: 0

Topological Properties

• Globularity: 0.110318
• Sterimol/B1: 2.33094
• Sterimol/B2: 4.28984
• Sterimol/B3: 4.51545
• Sterimol/B4: 7.58202
• Sterimol/L: 18.1075

Surface and Volume Properties

• Accessible surface: 617.081
• Positive charged surface: 447.231
• Negative charged surface: 169.85
• Volume: 412.375
• Hydrophobic surface: 389.07
• Hydrophilic surface: 228.011

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