PUBCHEM-ZINC04102237

MMsINC code: MMs03091733

• Type: Neutral
• Formula: C₁₉H₂₂O₅
• SMILES: O=C1CC(C2C(=C1)C1C3(CC(C(C3)CC1)=C)C2C(O)=O)(C(O)=O)C
• InChI: InChI=1/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=91.5844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.38 g/mol
• logS: -3.02852
• SlogP: 2.6697
• Reactive groups: 1

Topological Properties

• Globularity: 0.232463
• Sterimol/B1: 3.53036
• Sterimol/B2: 4.35362
• Sterimol/B3: 4.4727
• Sterimol/B4: 6.17538
• Sterimol/L: 12.36

Surface and Volume Properties

• Accessible surface: 485.077
• Positive charged surface: 314.167
• Negative charged surface: 170.909
• Volume: 300.75
• Hydrophobic surface: 271.531
• Hydrophilic surface: 213.546

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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