PUBCHEM-ZINC06068001

MMsINC code: MMs03520963

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC1CC(=O)C=C2CCC3C(C12C)C(O)CC1(C3CCC1C(=O)CO)C
• InChI: InChI=1/C21H30O5/c1-20-9-16(24)19-13(14(20)5-6-15(20)17(25)10-22)4-3-11-7-12(23)8-18(26)21(11,19)2/h7,13-16,18-19,22,24,26H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=168.329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -3.11638
• SlogP: 1.6375
• Reactive groups: 1

Topological Properties

• Globularity: 0.125824
• Sterimol/B1: 2.56071
• Sterimol/B2: 3.96605
• Sterimol/B3: 4.81504
• Sterimol/B4: 5.04654
• Sterimol/L: 15.4687

Surface and Volume Properties

• Accessible surface: 539.062
• Positive charged surface: 374.461
• Negative charged surface: 164.601
• Volume: 342
• Hydrophobic surface: 341.419
• Hydrophilic surface: 197.643

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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