PUBCHEM-ZINC05553969

MMsINC code: MMs03305409

• Type: Neutral
• Formula: C₂₁H₃₄O₄
• SMILES: OC(=O)C1CC(C=CC1CCCC)\C=C\CCCCCCCC(O)=O
• InChI: InChI=1/C21H34O4/c1-2-3-12-18-15-14-17(16-19(18)21(24)25)11-9-7-5-4-6-8-10-13-20(22)23/h9,11,14-15,17-19H,2-8,10,12-13,16H2,1H3,(H,22,23)(H,24,25)/b11-9+/t17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=18.1196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.499 g/mol
• logS: -5.68052
• SlogP: 5.4412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0309053
• Sterimol/B1: 2.09535
• Sterimol/B2: 3.10209
• Sterimol/B3: 4.05474
• Sterimol/B4: 8.71194
• Sterimol/L: 22.3747

Surface and Volume Properties

• Accessible surface: 717.113
• Positive charged surface: 533.304
• Negative charged surface: 183.809
• Volume: 373.875
• Hydrophobic surface: 479.898
• Hydrophilic surface: 237.215

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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