PUBCHEM-ZINC06067835

MMsINC code: MMs03520796

• Type: Neutral
• Formula: C₁₉H₂₈O₃
• SMILES: OC1CC(O)CC2=CCC3C(CCC4(C3CCC4=O)C)C12C
• InChI: InChI=1/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h3,12-15,17,20,22H,4-10H2,1-2H3/t12-,13+,14+,15+,17+,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=118.855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.43 g/mol
• logS: -2.16626
• SlogP: 2.85
• Reactive groups: 0

Topological Properties

• Globularity: 0.141855
• Sterimol/B1: 2.09242
• Sterimol/B2: 3.53281
• Sterimol/B3: 5.31312
• Sterimol/B4: 5.53077
• Sterimol/L: 14.2006

Surface and Volume Properties

• Accessible surface: 492.953
• Positive charged surface: 348.195
• Negative charged surface: 144.759
• Volume: 302.875
• Hydrophobic surface: 327.535
• Hydrophilic surface: 165.418

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