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ENAMINE-ZINC03550111

 MMsINC code: MMs01503036
Type: Neutral
Formula: C18H22N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)NC(C)C)=O)c1C
InChI:   InChI=1/C18H22N2O5/c1-11(2)19-17(21)10-24-18(22)14-5-7-15(8-6-14)23-9-16-12(3)20-25-13(16)4/h5-8,11H,9-10H2,1-4H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=78.3058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.383 g/mol  logS: -3.68501  SlogP: 2.81824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580671  Sterimol/B1: 2.20614  Sterimol/B2: 2.5701  Sterimol/B3: 6.59359
  Sterimol/B4: 6.95378  Sterimol/L: 20.1503 
 
 Surface and Volume Properties
  Accessible surface: 653.774  Positive charged surface: 398.612  Negative charged surface: 255.162  Volume: 332.75
  Hydrophobic surface: 492.772  Hydrophilic surface: 161.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.