FDA-ZINC03830616

MMsINC code: MMs01726524

• Type: Neutral
• Formula: C₂₂H₂₇ClO₃
• SMILES: ClC=1C2=CC(=O)C3C(C3)C2(C2C(C3CCC(O)(C(=O)C)C3(CC2)C)C=1)C
• InChI: InChI=1/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13-,14-,15-,16+,20+,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=197.747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.908 g/mol
• logS: -4.58182
• SlogP: 4.1457
• Reactive groups: 1

Topological Properties

• Globularity: 0.193399
• Sterimol/B1: 2.00593
• Sterimol/B2: 2.80734
• Sterimol/B3: 5.15221
• Sterimol/B4: 8.81912
• Sterimol/L: 13.6662

Surface and Volume Properties

• Accessible surface: 533.553
• Positive charged surface: 302.736
• Negative charged surface: 230.817
• Volume: 347.5
• Hydrophobic surface: 397.346
• Hydrophilic surface: 136.207

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