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PUBCHEM-ZINC06522136

 MMsINC code: MMs03780520
Type: Neutral
Formula: C21H29ClN2O3
SMILES:   Clc1cc(ccc1OCCCCCCCc1onc(c1)C)C1OCC(N1)C
InChI:   InChI=1/C21H29ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16,21,23H,3-8,11,14H2,1-2H3/t16-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=72.9266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.927 g/mol  logS: -4.98725  SlogP: 5.31079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148448  Sterimol/B1: 2.97373  Sterimol/B2: 4.01774  Sterimol/B3: 4.11397
  Sterimol/B4: 4.89264  Sterimol/L: 25.8983 
 
 Surface and Volume Properties
  Accessible surface: 741.92  Positive charged surface: 487.839  Negative charged surface: 254.081  Volume: 388.625
  Hydrophobic surface: 661.212  Hydrophilic surface: 80.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.