IBS-ZINC02090351

MMsINC code: MMs01782062

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)C(O)C3)C
• InChI: InChI=1/C21H32O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h14-19,24H,4-11H2,1-3H3/t14-,15-,16+,17+,18+,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=128.203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -3.50657
• SlogP: 3.5007
• Reactive groups: 0

Topological Properties

• Globularity: 0.113832
• Sterimol/B1: 3.09851
• Sterimol/B2: 3.37014
• Sterimol/B3: 4.10741
• Sterimol/B4: 6.32404
• Sterimol/L: 16.5763

Surface and Volume Properties

• Accessible surface: 561.345
• Positive charged surface: 393.05
• Negative charged surface: 168.295
• Volume: 346
• Hydrophobic surface: 421.206
• Hydrophilic surface: 140.139

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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