PUBCHEM-ZINC05766389

MMsINC code: MMs03379562

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: OC1CCC(C)=C(\C=C\C(=C/C=C\C(=C\C(O)=O)\C)\C)C1(C)C
• InChI: InChI=1/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-11-17-16(3)10-12-18(21)20(17,4)5/h6-9,11,13,18,21H,10,12H2,1-5H3,(H,22,23)/b8-6-,11-9+,14-7+,15-13-/t18-/m1/s1

Potential Energy
Epot(MMFF94)=107.229 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -5.31242
• SlogP: 4.5734
• Reactive groups: 0

Topological Properties

• Globularity: 0.13588
• Sterimol/B1: 2.53466
• Sterimol/B2: 2.89644
• Sterimol/B3: 6.06748
• Sterimol/B4: 6.3172
• Sterimol/L: 15.9969

Surface and Volume Properties

• Accessible surface: 594.192
• Positive charged surface: 400.618
• Negative charged surface: 193.574
• Volume: 337.75
• Hydrophobic surface: 429.829
• Hydrophilic surface: 164.363

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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