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ENAMINE-ZINC06552217

 MMsINC code: MMs01672066
Type: Neutral
Formula: C19H30ClNO2
SMILES:   Clc1ccc(cc1)C(OCC(O)CNC1CCCC(C)C1C)C
InChI:   InChI=1/C19H30ClNO2/c1-13-5-4-6-19(14(13)2)21-11-18(22)12-23-15(3)16-7-9-17(20)10-8-16/h7-10,13-15,18-19,21-22H,4-6,11-12H2,1-3H3/t13-,14+,15-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.907 g/mol  logS: -4.31511  SlogP: 4.2883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686872  Sterimol/B1: 2.7479  Sterimol/B2: 3.63162  Sterimol/B3: 4.37047
  Sterimol/B4: 6.4027  Sterimol/L: 19.1472 
 
 Surface and Volume Properties
  Accessible surface: 640.494  Positive charged surface: 410.551  Negative charged surface: 229.943  Volume: 349.625
  Hydrophobic surface: 539.23  Hydrophilic surface: 101.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01672067
ENAMINE-ZINC06552217