PUBCHEM-ZINC04102252

MMsINC code: MMs03091763

• Type: Neutral
• Formula: C₁₉H₂₂O₆
• SMILES: OC1C(C2C(=CC1=O)C1C3(CC(C(C3)CC1)=C)C2C(O)=O)(C(O)=O)C
• InChI: InChI=1/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t9-,11+,13-,14-,15+,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=101.025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.379 g/mol
• logS: -2.94406
• SlogP: 1.6405
• Reactive groups: 1

Topological Properties

• Globularity: 0.244605
• Sterimol/B1: 3.69
• Sterimol/B2: 4.24089
• Sterimol/B3: 4.45756
• Sterimol/B4: 6.3233
• Sterimol/L: 12.7992

Surface and Volume Properties

• Accessible surface: 494.192
• Positive charged surface: 317.855
• Negative charged surface: 176.337
• Volume: 308.25
• Hydrophobic surface: 245.519
• Hydrophilic surface: 248.673

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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