PUBCHEM-ZINC04102242

MMsINC code: MMs03091743

• Type: Neutral
• Formula: C₂₀H₂₈O₆
• SMILES: OC1CCC2(C(C1(C(O)=O)C)C(C13C2CCC(C1)C(C3)=C)C(O)=O)CO
• InChI: InChI=1/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=212.383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.438 g/mol
• logS: -2.57544
• SlogP: 1.9039
• Reactive groups: 0

Topological Properties

• Globularity: 0.247799
• Sterimol/B1: 3.57816
• Sterimol/B2: 3.9371
• Sterimol/B3: 4.54836
• Sterimol/B4: 6.52529
• Sterimol/L: 13.0495

Surface and Volume Properties

• Accessible surface: 509.25
• Positive charged surface: 352.764
• Negative charged surface: 156.486
• Volume: 329.875
• Hydrophobic surface: 269.746
• Hydrophilic surface: 239.504

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1