PUBCHEM-ZINC05820958

MMsINC code: MMs03399979

• Type: Neutral
• Formula: C₂₁H₃₄O₄
• SMILES: OC1CC2C(CC(=C2)CCCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+/t16-,17-,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=66.0615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.499 g/mol
• logS: -3.35556
• SlogP: 4.0721
• Reactive groups: 0

Topological Properties

• Globularity: 0.0522019
• Sterimol/B1: 2.07503
• Sterimol/B2: 3.41578
• Sterimol/B3: 3.66343
• Sterimol/B4: 11.1376
• Sterimol/L: 18.3985

Surface and Volume Properties

• Accessible surface: 702.536
• Positive charged surface: 534.622
• Negative charged surface: 167.914
• Volume: 371.5
• Hydrophobic surface: 473.444
• Hydrophilic surface: 229.092

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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