PUBCHEM-ZINC03876003

MMsINC code: MMs03083168

• Type: Neutral
• Formula: C₂₀H₃₀O₂
• SMILES: OC1CCC2C3C(CCC12C)C1(C(CC(=O)C=C1C)CC3)C
• InChI: InChI=1/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16+,17-,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=116.281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.458 g/mol
• logS: -4.97929
• SlogP: 4.1252
• Reactive groups: 1

Topological Properties

• Globularity: 0.228729
• Sterimol/B1: 2.36801
• Sterimol/B2: 2.37019
• Sterimol/B3: 5.59556
• Sterimol/B4: 6.56997
• Sterimol/L: 13.0315

Surface and Volume Properties

• Accessible surface: 487.999
• Positive charged surface: 341.239
• Negative charged surface: 146.76
• Volume: 314.875
• Hydrophobic surface: 379.409
• Hydrophilic surface: 108.59

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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