PUBCHEM-ZINC05275939

MMsINC code: MMs03230178

• Type: Neutral
• Formula: C₂₁H₃₂O₃
• SMILES: O=C1CCC2(C3C(C4CCC(C(O)CO)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-19,22,24H,3-10,12H2,1-2H3/t15-,16+,17+,18-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=142.829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.484 g/mol
• logS: -5.59166
• SlogP: 3.4877
• Reactive groups: 1

Topological Properties

• Globularity: 0.282651
• Sterimol/B1: 2.29393
• Sterimol/B2: 2.67935
• Sterimol/B3: 5.58408
• Sterimol/B4: 7.89033
• Sterimol/L: 12.6562

Surface and Volume Properties

• Accessible surface: 531.181
• Positive charged surface: 376.493
• Negative charged surface: 154.688
• Volume: 334.5
• Hydrophobic surface: 366.3
• Hydrophilic surface: 164.881

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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