NCID-ZINC04791927

MMsINC code: MMs02406294

• Type: Neutral
• Formula: C₁₉H₂₈O₂
• SMILES: OC1CCC2C3C(CCC12C)C1(C(CC(=O)C=C1)CC3)C
• InChI: InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=120.009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.431 g/mol
• logS: -4.64889
• SlogP: 3.7351
• Reactive groups: 1

Topological Properties

• Globularity: 0.134147
• Sterimol/B1: 2.08287
• Sterimol/B2: 3.51021
• Sterimol/B3: 4.74006
• Sterimol/B4: 5.18957
• Sterimol/L: 14.5404

Surface and Volume Properties

• Accessible surface: 483.529
• Positive charged surface: 341.917
• Negative charged surface: 141.612
• Volume: 295.375
• Hydrophobic surface: 360.99
• Hydrophilic surface: 122.539

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