NCID-ZINC04721197

MMsINC code: MMs02396957

• Type: Neutral
• Formula: C₁₉H₂₆O₃
• SMILES: OC1CCC2C3C(CCC12C)C1(C(CC3O)=CC(=O)C=C1)C
• InChI: InChI=1/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,9,13-17,21-22H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,16-,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=124.833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.414 g/mol
• logS: -3.22809
• SlogP: 2.626
• Reactive groups: 1

Topological Properties

• Globularity: 0.202687
• Sterimol/B1: 2.34638
• Sterimol/B2: 3.71156
• Sterimol/B3: 5.53526
• Sterimol/B4: 5.83511
• Sterimol/L: 13.4848

Surface and Volume Properties

• Accessible surface: 487.928
• Positive charged surface: 338.481
• Negative charged surface: 149.447
• Volume: 300
• Hydrophobic surface: 326.756
• Hydrophilic surface: 161.172

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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