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ENAMINE-ZINC04564690

 MMsINC code: MMs01548262
Type: Neutral
Formula: C21H28N2O4
SMILES:   O(C(C(=O)N1C(CCCC1C)C)C)C(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C21H28N2O4/c1-14-9-8-10-15(2)23(14)20(25)16(3)27-21(26)19(22-17(4)24)13-18-11-6-5-7-12-18/h5-7,11-16H,8-10H2,1-4H3,(H,22,24)/b19-13-/t14-,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=243.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -4.32027  SlogP: 2.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513894  Sterimol/B1: 2.7493  Sterimol/B2: 2.81336  Sterimol/B3: 4.66803
  Sterimol/B4: 7.15015  Sterimol/L: 18.5906 
 
 Surface and Volume Properties
  Accessible surface: 631.721  Positive charged surface: 402.633  Negative charged surface: 229.088  Volume: 365.125
  Hydrophobic surface: 510.387  Hydrophilic surface: 121.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.