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PUBCHEM-ZINC02020781

 MMsINC code: MMs02856094
Type: Neutral
Formula: C14H23ClN2O
SMILES:   Clc1ccc(cc1)C(O)CNCCN(CC)CC
InChI:   InChI=1/C14H23ClN2O/c1-3-17(4-2)10-9-16-11-14(18)12-5-7-13(15)8-6-12/h5-8,14,16,18H,3-4,9-11H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.804 g/mol  logS: -2.20944  SlogP: 2.4003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628927  Sterimol/B1: 2.03191  Sterimol/B2: 3.37052  Sterimol/B3: 3.8411
  Sterimol/B4: 6.68432  Sterimol/L: 16.8917 
 
 Surface and Volume Properties
  Accessible surface: 557.67  Positive charged surface: 355.006  Negative charged surface: 202.664  Volume: 277
  Hydrophobic surface: 454.947  Hydrophilic surface: 102.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02856095
PUBCHEM-ZINC02020781