PUBCHEM-ZINC05764471

MMsINC code: MMs03377987

• Type: Neutral
• Formula: C₁₉H₂₄O₃
• SMILES: OC1C2(C(CC1C=O)C1C(CC2)c2c(cc(O)cc2)CC1)C
• InChI: InChI=1/C19H24O3/c1-19-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(19)9-12(10-20)18(19)22/h3,5,8,10,12,15-18,21-22H,2,4,6-7,9H2,1H3/t12-,15-,16-,17+,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=105.387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.398 g/mol
• logS: -3.80565
• SlogP: 3.03417
• Reactive groups: 1

Topological Properties

• Globularity: 0.0913767
• Sterimol/B1: 1.969
• Sterimol/B2: 3.63773
• Sterimol/B3: 4.73063
• Sterimol/B4: 5.25048
• Sterimol/L: 15.712

Surface and Volume Properties

• Accessible surface: 504.6
• Positive charged surface: 346.388
• Negative charged surface: 158.211
• Volume: 296
• Hydrophobic surface: 354.039
• Hydrophilic surface: 150.561

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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