NCID-ZINC04403850

MMsINC code: MMs02384933

• Type: Neutral
• Formula: C₁₉H₂₈O₃
• SMILES: OC1CC2C(CCCC2(c2c1cc(cc2)C(O)C)C)(CO)C
• InChI: InChI=1/C19H28O3/c1-12(21)13-5-6-15-14(9-13)16(22)10-17-18(2,11-20)7-4-8-19(15,17)3/h5-6,9,12,16-17,20-22H,4,7-8,10-11H2,1-3H3/t12-,16-,17+,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=108.746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.43 g/mol
• logS: -3.87594
• SlogP: 3.4244
• Reactive groups: 0

Topological Properties

• Globularity: 0.129356
• Sterimol/B1: 2.39498
• Sterimol/B2: 4.21046
• Sterimol/B3: 4.95012
• Sterimol/B4: 5.19542
• Sterimol/L: 14.6565

Surface and Volume Properties

• Accessible surface: 512.943
• Positive charged surface: 366.4
• Negative charged surface: 146.544
• Volume: 310.125
• Hydrophobic surface: 339.675
• Hydrophilic surface: 173.268

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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