PUBCHEM-ZINC04102243

MMsINC code: MMs03091745

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: OC(=O)C1(C2C(C3C4(CC(C(C4)CC3)=C)C2C(O)=O)(CCC1)CO)C
• InChI: InChI=1/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=206.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -3.2932
• SlogP: 2.9331
• Reactive groups: 0

Topological Properties

• Globularity: 0.238624
• Sterimol/B1: 3.66464
• Sterimol/B2: 3.90007
• Sterimol/B3: 4.44506
• Sterimol/B4: 6.53817
• Sterimol/L: 13.0409

Surface and Volume Properties

• Accessible surface: 499.464
• Positive charged surface: 346.526
• Negative charged surface: 152.938
• Volume: 323.375
• Hydrophobic surface: 295.798
• Hydrophilic surface: 203.666

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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