PUBCHEM-ZINC04096760

MMsINC code: MMs03090082

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: OC1C2C(C3CCC(C(=O)CO)C3(C1)C)CCC1CC(=O)CCC12C
• InChI: InChI=1/C21H32O4/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/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15-,16-,17-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=164.645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -3.91668
• SlogP: 2.7466
• Reactive groups: 1

Topological Properties

• Globularity: 0.15383
• Sterimol/B1: 2.62714
• Sterimol/B2: 4.26995
• Sterimol/B3: 4.63843
• Sterimol/B4: 5.68017
• Sterimol/L: 14.9933

Surface and Volume Properties

• Accessible surface: 543.754
• Positive charged surface: 392.154
• Negative charged surface: 151.6
• Volume: 347.125
• Hydrophobic surface: 369.095
• Hydrophilic surface: 174.659

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1