PUBCHEM-ZINC06487801

MMsINC code: MMs03762639

• Type: Neutral
• Formula: C₂₀H₃₀O₂
• SMILES: OC(=O)\C=C(/C=C/CC1(CC2=C(CCCC2(C)C)C1C)C)\C
• InChI: InChI=1/C20H30O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12,15H,7,9-11,13H2,1-5H3,(H,21,22)/b8-6+,14-12+/t15-,20-/m1/s1

Potential Energy
Epot(MMFF94)=78.021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.458 g/mol
• logS: -6.83595
• SlogP: 5.5164
• Reactive groups: 0

Topological Properties

• Globularity: 0.107269
• Sterimol/B1: 2.26653
• Sterimol/B2: 3.46084
• Sterimol/B3: 3.88746
• Sterimol/B4: 8.2133
• Sterimol/L: 16.5134

Surface and Volume Properties

• Accessible surface: 570.278
• Positive charged surface: 383.201
• Negative charged surface: 187.077
• Volume: 330.25
• Hydrophobic surface: 407.448
• Hydrophilic surface: 162.83

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 1