NCID-ZINC06018390

MMsINC code: MMs02517522

• Type: Neutral
• Formula: C₂₀H₃₀O₂
• SMILES: OC(=O)/C/1=C\CC\C(=C/CC\C(=C/C=C(\CC\1)/C(C)C)\C)\C
• InChI: InChI=1/C20H30O2/c1-15(2)18-12-11-17(4)8-5-7-16(3)9-6-10-19(14-13-18)20(21)22/h7,10-12,15H,5-6,8-9,13-14H2,1-4H3,(H,21,22)/b16-7+,17-11+,18-12+,19-10+

Potential Energy
Epot(MMFF94)=96.5565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.458 g/mol
• logS: -4.6485
• SlogP: 5.8266
• Reactive groups: 0

Topological Properties

• Globularity: 0.167042
• Sterimol/B1: 2.75628
• Sterimol/B2: 5.0855
• Sterimol/B3: 5.27278
• Sterimol/B4: 6.86308
• Sterimol/L: 13.4549

Surface and Volume Properties

• Accessible surface: 553.004
• Positive charged surface: 370.875
• Negative charged surface: 182.129
• Volume: 334.875
• Hydrophobic surface: 410.819
• Hydrophilic surface: 142.185

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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