NCID-ZINC04759228

MMsINC code: MMs02401256

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1CC2(C3C(C4CCC(C(=O)CO)C4(CC3)C)CCC2=CC1=O)C
• InChI: InChI=1/C21H30O4/c1-20-8-7-15-13(14(20)5-6-16(20)19(25)11-22)4-3-12-9-17(23)18(24)10-21(12,15)2/h9,13-16,18,22,24H,3-8,10-11H2,1-2H3/t13-,14+,15-,16-,18-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=127.785 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -5.40779
• SlogP: 2.6667
• Reactive groups: 1

Topological Properties

• Globularity: 0.145881
• Sterimol/B1: 2.07513
• Sterimol/B2: 3.65305
• Sterimol/B3: 4.93353
• Sterimol/B4: 5.67874
• Sterimol/L: 15.2279

Surface and Volume Properties

• Accessible surface: 540.775
• Positive charged surface: 375.551
• Negative charged surface: 165.223
• Volume: 338.625
• Hydrophobic surface: 350.729
• Hydrophilic surface: 190.046

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