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ENAMINE-ZINC03382029

 MMsINC code: MMs01407550
Type: Neutral
Formula: C19H22N2O5
SMILES:   O=C1N(CC(OCC(=O)Nc2ccc(cc2)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C19H22N2O5/c1-12-6-8-13(9-7-12)20-16(22)11-26-17(23)10-21-18(24)14-4-2-3-5-15(14)19(21)25/h6-9,14-15H,2-5,10-11H2,1H3,(H,20,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -4.16757  SlogP: 1.65192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0265484  Sterimol/B1: 3.46449  Sterimol/B2: 3.67949  Sterimol/B3: 3.73467
  Sterimol/B4: 4.61085  Sterimol/L: 21.0447 
 
 Surface and Volume Properties
  Accessible surface: 641.931  Positive charged surface: 418.95  Negative charged surface: 222.981  Volume: 332.125
  Hydrophobic surface: 481.117  Hydrophilic surface: 160.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.