PUBCHEM-ZINC06561911

MMsINC code: MMs03795859

• Type: Neutral
• Formula: C₂₀H₃₄O
• SMILES: OC1(CCC2C(CCCC2(C)C)(C)C1C\C=C(\C=C)/C)C
• InChI: InChI=1/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16-,17-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=158.765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.491 g/mol
• logS: -7.03358
• SlogP: 5.5024
• Reactive groups: 0

Topological Properties

• Globularity: 0.233874
• Sterimol/B1: 3.60122
• Sterimol/B2: 4.65921
• Sterimol/B3: 4.87684
• Sterimol/B4: 5.09799
• Sterimol/L: 13.7177

Surface and Volume Properties

• Accessible surface: 521.948
• Positive charged surface: 363.358
• Negative charged surface: 158.589
• Volume: 325.875
• Hydrophobic surface: 404.314
• Hydrophilic surface: 117.634

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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: 1
• Oprea's lead like rule: 1