PUBCHEM-ZINC06020501

MMsINC code: MMs03495585

• Type: Neutral
• Formula: C₂₅H₄₀O₄
• SMILES: OC1CC2C(C\C(\C2)=C/CCCC(O)=O)C1\C=C\C(O)CC(CCC=C(C)C)C
• InChI: InChI=1/C25H40O4/c1-17(2)7-6-8-18(3)13-21(26)11-12-22-23-15-19(9-4-5-10-25(28)29)14-20(23)16-24(22)27/h7,9,11-12,18,20-24,26-27H,4-6,8,10,13-16H2,1-3H3,(H,28,29)/b12-11+,19-9+/t18-,20-,21+,22+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=77.9407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.591 g/mol
• logS: -5.00765
• SlogP: 5.2644
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365816
• Sterimol/B1: 3.53233
• Sterimol/B2: 3.71125
• Sterimol/B3: 3.94461
• Sterimol/B4: 8.83162
• Sterimol/L: 21.7422

Surface and Volume Properties

• Accessible surface: 798.885
• Positive charged surface: 579.245
• Negative charged surface: 219.641
• Volume: 436
• Hydrophobic surface: 558.398
• Hydrophilic surface: 240.487

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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