NCID-ZINC05385113

MMsINC code: MMs02457094

• Type: Neutral
• Formula: C₂₀H₃₂O₃
• SMILES: O1C2CC\C(=C\C(O)C(CC\C(=C/CCC12C)\C)C(C)=C)\CO
• InChI: InChI=1/C20H32O3/c1-14(2)17-9-7-15(3)6-5-11-20(4)19(23-20)10-8-16(13-21)12-18(17)22/h6,12,17-19,21-22H,1,5,7-11,13H2,2-4H3/b15-6+,16-12+/t17-,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=53.1218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.473 g/mol
• logS: -2.7657
• SlogP: 3.9163
• Reactive groups: 1

Topological Properties

• Globularity: 0.421297
• Sterimol/B1: 2.14359
• Sterimol/B2: 3.68051
• Sterimol/B3: 6.76135
• Sterimol/B4: 7.34248
• Sterimol/L: 12.6961

Surface and Volume Properties

• Accessible surface: 538.14
• Positive charged surface: 379.303
• Negative charged surface: 158.837
• Volume: 355.625
• Hydrophobic surface: 390.41
• Hydrophilic surface: 147.73

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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