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ENAMINE-ZINC06940185

 MMsINC code: MMs01714759
Type: Tautomer
Formula: C18H28ClNO3
SMILES:   Clc1ccc(cc1)C(OCC(O)CN1CCCCC1CCO)C
InChI:   InChI=1/C18H28ClNO3/c1-14(15-5-7-16(19)8-6-15)23-13-18(22)12-20-10-3-2-4-17(20)9-11-21/h5-8,14,17-18,21-22H,2-4,9-13H2,1H3/t14-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.879 g/mol  logS: -3.01131  SlogP: 3.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935771  Sterimol/B1: 2.21299  Sterimol/B2: 4.03632  Sterimol/B3: 6.89469
  Sterimol/B4: 7.15082  Sterimol/L: 17.3376 
 
 Surface and Volume Properties
  Accessible surface: 633.136  Positive charged surface: 421.072  Negative charged surface: 212.064  Volume: 338.625
  Hydrophobic surface: 527.514  Hydrophilic surface: 105.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01714758
ENAMINE-ZINC06940185