PUBCHEM-ZINC04095871

MMsINC code: MMs03089590

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1C2C(C3CCC(C(=O)CO)C3(C1)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16-,17-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=150.935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.83414
• SlogP: 2.6667
• Reactive groups: 1

Topological Properties

• Globularity: 0.219862
• Sterimol/B1: 2.90234
• Sterimol/B2: 3.14307
• Sterimol/B3: 5.42925
• Sterimol/B4: 5.93158
• Sterimol/L: 14.5837

Surface and Volume Properties

• Accessible surface: 538.659
• Positive charged surface: 379.758
• Negative charged surface: 158.901
• Volume: 337
• Hydrophobic surface: 367.068
• Hydrophilic surface: 171.591

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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