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CHEMBLOCK-ZINC00036216

 MMsINC code: MMs00487347
Type: Neutral
Formula: C22H25NO2
SMILES:   O(CC1CCC=CC1)CC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C22H25NO2/c24-18(16-25-15-17-8-2-1-3-9-17)14-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-2,4-7,10-13,17-18,24H,3,8-9,14-16H2/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -4.36562  SlogP: 4.7947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062145  Sterimol/B1: 2.54969  Sterimol/B2: 3.17428  Sterimol/B3: 4.79705
  Sterimol/B4: 8.6118  Sterimol/L: 17.3163 
 
 Surface and Volume Properties
  Accessible surface: 634.982  Positive charged surface: 407.506  Negative charged surface: 216.62  Volume: 349.5
  Hydrophobic surface: 571.969  Hydrophilic surface: 63.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.