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PUBCHEM-ZINC05438550

 MMsINC code: MMs03269427
Type: Neutral
Formula: C22H27ClO4
SMILES:   ClC=1C2=CC(=O)CCC2C2C(C3CCC(OC(=O)C)(C(=O)C)C3(CC2)C)C=1
InChI:   InChI=1/C22H27ClO4/c1-12(24)22(27-13(2)25)9-7-19-17-11-20(23)18-10-14(26)4-5-15(18)16(17)6-8-21(19,22)3/h10-11,15-17,19H,4-9H2,1-3H3/t15-,16-,17-,19+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.907 g/mol  logS: -4.58494  SlogP: 4.4705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220537  Sterimol/B1: 3.38448  Sterimol/B2: 3.82749  Sterimol/B3: 4.93357
  Sterimol/B4: 6.7708  Sterimol/L: 14.6438 
 
 Surface and Volume Properties
  Accessible surface: 566.459  Positive charged surface: 312.193  Negative charged surface: 254.266  Volume: 363.5
  Hydrophobic surface: 453.755  Hydrophilic surface: 112.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.