MICROSOURCE-ZINC03872490

MMsINC code: MMs02188164

• Type: Neutral
• Formula: C₂₁H₂₈O₃
• SMILES: O(C(=O)CC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C21H28O3/c1-3-20(23)24-19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2/h5,7,12,16-19,22H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=86.8749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.452 g/mol
• logS: -5.03823
• SlogP: 4.57007
• Reactive groups: 1

Topological Properties

• Globularity: 0.162395
• Sterimol/B1: 2.33578
• Sterimol/B2: 2.75621
• Sterimol/B3: 5.43893
• Sterimol/B4: 7.24059
• Sterimol/L: 16.306

Surface and Volume Properties

• Accessible surface: 570.012
• Positive charged surface: 397.494
• Negative charged surface: 172.518
• Volume: 331.25
• Hydrophobic surface: 457.609
• Hydrophilic surface: 112.403

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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