PUBCHEM-ZINC06067811

MMsINC code: MMs03520769

• Type: Neutral
• Formula: C₁₉H₂₆O₅
• SMILES: OC12C=3C(CCC1(C)C(=O)CC2)C1(C(CC(O)C(O)C1)C(=O)C=3)C
• InChI: InChI=1/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=103.38 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.412 g/mol
• logS: -2.02337
• SlogP: 1.1439
• Reactive groups: 1

Topological Properties

• Globularity: 0.279666
• Sterimol/B1: 2.79662
• Sterimol/B2: 3.72985
• Sterimol/B3: 5.34497
• Sterimol/B4: 6.00471
• Sterimol/L: 13.3061

Surface and Volume Properties

• Accessible surface: 498.727
• Positive charged surface: 321.963
• Negative charged surface: 176.764
• Volume: 311
• Hydrophobic surface: 287.348
• Hydrophilic surface: 211.379

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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