AURORAFEINCHEMIE-ZINC04081238

MMsINC code: MMs00466914

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1CC2C(C3C1(C)C(CC3O)C(=O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H30O4/c1-11(22)15-9-17(24)19-14-5-4-12-8-13(23)6-7-20(12,2)16(14)10-18(25)21(15,19)3/h8,14-19,24-25H,4-7,9-10H2,1-3H3/t14-,15-,16+,17+,18-,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=133.826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.01283
• SlogP: 2.6651
• Reactive groups: 1

Topological Properties

• Globularity: 0.135816
• Sterimol/B1: 2.92847
• Sterimol/B2: 3.5036
• Sterimol/B3: 3.9406
• Sterimol/B4: 7.21948
• Sterimol/L: 15.2789

Surface and Volume Properties

• Accessible surface: 534.563
• Positive charged surface: 367.41
• Negative charged surface: 167.153
• Volume: 335.75
• Hydrophobic surface: 366.956
• Hydrophilic surface: 167.607

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