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COMGENEX-ZINC06727448

 MMsINC code: MMs01195609
Type: Neutral
Formula: C22H23NO3
SMILES:   O1CCCC1C(=O)N(C(C)c1ccccc1)Cc1oc2c(c1)cccc2
InChI:   InChI=1/C22H23NO3/c1-16(17-8-3-2-4-9-17)23(22(24)21-12-7-13-25-21)15-19-14-18-10-5-6-11-20(18)26-19/h2-6,8-11,14,16,21H,7,12-13,15H2,1H3/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -5.8134  SlogP: 5.0635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117528  Sterimol/B1: 2.37022  Sterimol/B2: 3.71266  Sterimol/B3: 5.36035
  Sterimol/B4: 7.51587  Sterimol/L: 15.1257 
 
 Surface and Volume Properties
  Accessible surface: 593.403  Positive charged surface: 372.377  Negative charged surface: 215.324  Volume: 346.125
  Hydrophobic surface: 532.477  Hydrophilic surface: 60.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.