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IFLAB-ZINC02457523

 MMsINC code: MMs01990631
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)CC(=O)N1CCN(CC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H22N2O3/c1-12(2)13-3-5-14(6-4-13)17-7-9-18(10-8-17)15(19)11-16(20)21/h3-6,12H,7-11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.90983  SlogP: 1.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676059  Sterimol/B1: 3.23526  Sterimol/B2: 3.41113  Sterimol/B3: 4.07101
  Sterimol/B4: 4.28857  Sterimol/L: 17.8253 
 
 Surface and Volume Properties
  Accessible surface: 541.37  Positive charged surface: 379.432  Negative charged surface: 161.938  Volume: 286.25
  Hydrophobic surface: 361.36  Hydrophilic surface: 180.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01990632
IFLAB-ZINC02457523