PUBCHEM-ZINC05276659

MMsINC code: MMs03230515

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)CO)C3(CC2)C)C1)C
• InChI: InChI=1/C21H30O4/c1-20-8-6-15-13(14(20)3-4-16(20)19(25)11-22)10-18(24)17-9-12(23)5-7-21(15,17)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)=131.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -4.46744
• SlogP: 2.6667
• Reactive groups: 1

Topological Properties

• Globularity: 0.147757
• Sterimol/B1: 2.75589
• Sterimol/B2: 4.41813
• Sterimol/B3: 4.89923
• Sterimol/B4: 5.24391
• Sterimol/L: 14.507

Surface and Volume Properties

• Accessible surface: 537.016
• Positive charged surface: 370.168
• Negative charged surface: 166.848
• Volume: 341.375
• Hydrophobic surface: 347.883
• Hydrophilic surface: 189.133

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