PUBCHEM-ZINC06272779

MMsINC code: MMs03651660

• Type: Neutral
• Formula: C₂₀H₃₂O₂
• SMILES: OC(=O)CC(\C=C\CC(\C=C\C=1C(CCCC=1C)(C)C)C)C
• InChI: InChI=1/C20H32O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,9,11-12,15-16H,7-8,10,13-14H2,1-5H3,(H,21,22)/b9-6+,12-11+/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=58.6231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.474 g/mol
• logS: -6.48311
• SlogP: 5.7624
• Reactive groups: 0

Topological Properties

• Globularity: 0.0501541
• Sterimol/B1: 2.5346
• Sterimol/B2: 3.35488
• Sterimol/B3: 4.01424
• Sterimol/B4: 6.42459
• Sterimol/L: 18.74

Surface and Volume Properties

• Accessible surface: 608.534
• Positive charged surface: 433.436
• Negative charged surface: 175.097
• Volume: 343
• Hydrophobic surface: 433.468
• Hydrophilic surface: 175.066

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