FDA-ZINC03830590

MMsINC code: MMs01726491

• Type: Neutral
• Formula: C₂₁H₂₅ClO₅
• SMILES: ClC=1C2=CC(=O)C=CC2(C2C(C3CCC(O)(C(=O)CO)C3(CC2O)C)C=1)C
• InChI: InChI=1/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13+,16-,18+,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=156.62 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.879 g/mol
• logS: -3.66311
• SlogP: 2.009
• Reactive groups: 1

Topological Properties

• Globularity: 0.186869
• Sterimol/B1: 2.45026
• Sterimol/B2: 4.6024
• Sterimol/B3: 5.28786
• Sterimol/B4: 5.52004
• Sterimol/L: 14.5343

Surface and Volume Properties

• Accessible surface: 558.501
• Positive charged surface: 318.072
• Negative charged surface: 240.429
• Volume: 351.125
• Hydrophobic surface: 332.403
• Hydrophilic surface: 226.098

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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