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IFLAB-ZINC02457344

 MMsINC code: MMs01990456
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)CCC(=O)N1CCN(CC1)c1cc(C)c(cc1)C
InChI:   InChI=1/C16H22N2O3/c1-12-3-4-14(11-13(12)2)17-7-9-18(10-8-17)15(19)5-6-16(20)21/h3-4,11H,5-10H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.23523  SlogP: 1.81684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537912  Sterimol/B1: 2.47209  Sterimol/B2: 4.26293  Sterimol/B3: 4.36158
  Sterimol/B4: 4.73943  Sterimol/L: 17.4528 
 
 Surface and Volume Properties
  Accessible surface: 549.434  Positive charged surface: 378.566  Negative charged surface: 170.868  Volume: 288
  Hydrophobic surface: 405.668  Hydrophilic surface: 143.766
 
 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


MMs01990457
IFLAB-ZINC02457344