PUBCHEM-ZINC06778009

MMsINC code: MMs03858330

• Type: Neutral
• Formula: C₂₀H₃₀O₃
• SMILES: O1C(CCC(O)=O)C1C\C=C/C=C\C=C\C\C=C\CCCCC
• InChI: InChI=1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6+,10-9+,12-11-,14-13-/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=43.6968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.457 g/mol
• logS: -6.63796
• SlogP: 5.2039
• Reactive groups: 1

Topological Properties

• Globularity: 0.0250485
• Sterimol/B1: 3.13042
• Sterimol/B2: 3.17277
• Sterimol/B3: 4.14063
• Sterimol/B4: 7.21301
• Sterimol/L: 22.7528

Surface and Volume Properties

• Accessible surface: 718.096
• Positive charged surface: 478.745
• Negative charged surface: 239.351
• Volume: 355.25
• Hydrophobic surface: 530.129
• Hydrophilic surface: 187.967

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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