NCID-ZINC04214860

MMsINC code: MMs02383159

• Type: Neutral
• Formula: C₁₉H₂₄O₃
• SMILES: O=C1CCC2C3C(C4(C(CC(=O)C=C4)CC3)C)C(=O)CC12C
• InChI: InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=111.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.398 g/mol
• logS: -2.77916
• SlogP: 3.1223
• Reactive groups: 1

Topological Properties

• Globularity: 0.142911
• Sterimol/B1: 2.00566
• Sterimol/B2: 3.63954
• Sterimol/B3: 4.74498
• Sterimol/B4: 5.34455
• Sterimol/L: 13.9874

Surface and Volume Properties

• Accessible surface: 471.833
• Positive charged surface: 295.854
• Negative charged surface: 175.978
• Volume: 291.25
• Hydrophobic surface: 332.184
• Hydrophilic surface: 139.649

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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