MICROSOURCE-ZINC03978313

MMsINC code: MMs02188961

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: O1C2CC3C(C)(C)C(=O)C=CC3(C3CCC(=C(C(O)C1=O)C23C)C)C
• InChI: InChI=1/C21H28O4/c1-11-6-7-12-20(4)9-8-14(22)19(2,3)13(20)10-15-21(12,5)16(11)17(23)18(24)25-15/h8-9,12-13,15,17,23H,6-7,10H2,1-5H3/t12-,13-,15-,17-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=161.535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -3.96839
• SlogP: 3.1968
• Reactive groups: 1

Topological Properties

• Globularity: 0.199048
• Sterimol/B1: 3.45793
• Sterimol/B2: 3.45903
• Sterimol/B3: 4.96331
• Sterimol/B4: 6.23218
• Sterimol/L: 13.3605

Surface and Volume Properties

• Accessible surface: 517.442
• Positive charged surface: 330.802
• Negative charged surface: 186.64
• Volume: 332.25
• Hydrophobic surface: 333.082
• Hydrophilic surface: 184.36

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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