MICROSOURCE-ZINC03872489

MMsINC code: MMs02188163

• 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)=98.4922 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: 0.275473
• Sterimol/B1: 2.41333
• Sterimol/B2: 3.15752
• Sterimol/B3: 4.99154
• Sterimol/B4: 9.20355
• Sterimol/L: 13.0379

Surface and Volume Properties

• Accessible surface: 560.3
• Positive charged surface: 392.528
• Negative charged surface: 167.772
• Volume: 333.5
• Hydrophobic surface: 446.017
• Hydrophilic surface: 114.283

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