PUBCHEM-ZINC05820781

MMsINC code: MMs03399764

• Type: Neutral
• Formula: C₂₀H₃₂O₄
• SMILES: O\1C2C(C/C/1=C\CCCC(O)=O)C(CC2)\C=C\C(O)CCCCC
• InChI: InChI=1/C20H32O4/c1-2-3-4-7-16(21)12-10-15-11-13-19-18(15)14-17(24-19)8-5-6-9-20(22)23/h8,10,12,15-16,18-19,21H,2-7,9,11,13-14H2,1H3,(H,22,23)/b12-10+,17-8-/t15-,16-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=46.4564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.472 g/mol
• logS: -2.93809
• SlogP: 4.4377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0263566
• Sterimol/B1: 3.13872
• Sterimol/B2: 3.59489
• Sterimol/B3: 3.84942
• Sterimol/B4: 5.90005
• Sterimol/L: 24.061

Surface and Volume Properties

• Accessible surface: 695.359
• Positive charged surface: 519.819
• Negative charged surface: 175.541
• Volume: 354.125
• Hydrophobic surface: 505.205
• Hydrophilic surface: 190.154

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