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FDA-ZINC03830614

 MMsINC code: MMs01726522
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.595 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: 0.13787  Sterimol/B1: 3.04544  Sterimol/B2: 3.33201  Sterimol/B3: 4.63886
  Sterimol/B4: 7.24077  Sterimol/L: 15.2165 
 
 Surface and Volume Properties
  Accessible surface: 552.287  Positive charged surface: 314.977  Negative charged surface: 237.31  Volume: 351.75
  Hydrophobic surface: 410.98  Hydrophilic surface: 141.307
 
 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
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Ions/Tautomers related molecules: no related molecules available.