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PUBCHEM-ZINC06260483

 MMsINC code: MMs03644927
Type: Neutral
Formula: C18H26N2O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H26N2O3/c1-13(14-8-4-2-5-9-14)17(22)20-16(12-21)18(23)19-15-10-6-3-7-11-15/h2,4-5,8-9,13,15-16,21H,3,6-7,10-12H2,1H3,(H,19,23)(H,20,22)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -3.23542  SlogP: 1.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691836  Sterimol/B1: 2.22848  Sterimol/B2: 2.90952  Sterimol/B3: 5.57202
  Sterimol/B4: 5.84613  Sterimol/L: 18.6668 
 
 Surface and Volume Properties
  Accessible surface: 607.753  Positive charged surface: 430.474  Negative charged surface: 177.279  Volume: 325.125
  Hydrophobic surface: 487.227  Hydrophilic surface: 120.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.