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ENAMINE-ZINC04863719

 MMsINC code: MMs01558402
Type: Neutral
Formula: C22H30ClNO3
SMILES:   Clc1ccc(cc1)C1(CCCC1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C22H30ClNO3/c1-15-6-5-7-19(16(15)2)24-20(25)14-27-21(26)22(12-3-4-13-22)17-8-10-18(23)11-9-17/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,24,25)/t15-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.939 g/mol  logS: -6.25501  SlogP: 4.6359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804775  Sterimol/B1: 3.37042  Sterimol/B2: 4.72495  Sterimol/B3: 5.87036
  Sterimol/B4: 6.35189  Sterimol/L: 16.707 
 
 Surface and Volume Properties
  Accessible surface: 675.727  Positive charged surface: 415.186  Negative charged surface: 260.541  Volume: 382.75
  Hydrophobic surface: 582.794  Hydrophilic surface: 92.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.