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ENAMINE-ZINC03232736

 MMsINC code: MMs01319963
Type: Neutral
Formula: C19H27NO3
SMILES:   O(C(=O)CCc1ccccc1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H27NO3/c1-14-7-6-10-17(15(14)2)20-18(21)13-23-19(22)12-11-16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,20,21)/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -4.0707  SlogP: 3.10327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0360868  Sterimol/B1: 2.39217  Sterimol/B2: 2.83371  Sterimol/B3: 4.15491
  Sterimol/B4: 5.53403  Sterimol/L: 20.53 
 
 Surface and Volume Properties
  Accessible surface: 619.778  Positive charged surface: 418.334  Negative charged surface: 201.444  Volume: 327.5
  Hydrophobic surface: 504.011  Hydrophilic surface: 115.767
 
 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.