IBS-ZINC00000185

MMsINC code: MMs01728217

• 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)=132.918 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: 0.145773
• Sterimol/B1: 2.18144
• Sterimol/B2: 2.99013
• Sterimol/B3: 5.49241
• Sterimol/B4: 6.08323
• Sterimol/L: 15.647

Surface and Volume Properties

• Accessible surface: 537.022
• Positive charged surface: 379.969
• Negative charged surface: 157.052
• Volume: 339.375
• Hydrophobic surface: 369.722
• Hydrophilic surface: 167.3

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