NCID-ZINC04429081

MMsINC code: MMs02387245

• Type: Neutral
• Formula: C₁₉H₂₄O₃
• SMILES: O(C)c1cc2CCC3C4CC(=O)C(O)C4(CCC3c2cc1)C
• InChI: InChI=1/C19H24O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-16,18,21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=111.693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.398 g/mol
• logS: -4.44045
• SlogP: 3.09117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0731904
• Sterimol/B1: 1.98443
• Sterimol/B2: 3.50977
• Sterimol/B3: 4.85242
• Sterimol/B4: 5.56709
• Sterimol/L: 16.3081

Surface and Volume Properties

• Accessible surface: 509.002
• Positive charged surface: 365.767
• Negative charged surface: 143.235
• Volume: 298
• Hydrophobic surface: 399.363
• Hydrophilic surface: 109.639

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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