PUBCHEM-ZINC04102241

MMsINC code: MMs03091741

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: OC1CCC2(C(C1(C(O)=O)C)C(C13C2CCC(C1)C(C3)=C)C(O)=O)C
• InChI: InChI=1/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=202.721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -4.04554
• SlogP: 2.9315
• Reactive groups: 0

Topological Properties

• Globularity: 0.253074
• Sterimol/B1: 2.85739
• Sterimol/B2: 3.63261
• Sterimol/B3: 4.81104
• Sterimol/B4: 7.37844
• Sterimol/L: 13.0443

Surface and Volume Properties

• Accessible surface: 506.925
• Positive charged surface: 343.368
• Negative charged surface: 163.557
• Volume: 322.875
• Hydrophobic surface: 286.633
• Hydrophilic surface: 220.292

Pharmacophoric Properties

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