PUBCHEM-ZINC05831622

MMsINC code: MMs03405892

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O1C2CC(C1C\C(=C/CC\C(=C\CCC2(O)C)\C)\C)C(C(O)=O)=C
• InChI: InChI=1/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(21)22)12-18(24-17)20(4,23)10-6-9-13/h8-9,16-18,23H,3,5-7,10-12H2,1-2,4H3,(H,21,22)/b13-9-,14-8+/t16-,17-,18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=111.748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -2.64423
• SlogP: 4.0086
• Reactive groups: 0

Topological Properties

• Globularity: 0.18748
• Sterimol/B1: 2.66268
• Sterimol/B2: 5.25745
• Sterimol/B3: 5.42649
• Sterimol/B4: 6.60405
• Sterimol/L: 14.5975

Surface and Volume Properties

• Accessible surface: 546.928
• Positive charged surface: 364.514
• Negative charged surface: 182.415
• Volume: 346
• Hydrophobic surface: 365.12
• Hydrophilic surface: 181.808

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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