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ENAMINE-ZINC06053853

 MMsINC code: MMs01652341
Type: Neutral
Formula: C17H17N3O6
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)NC(OCC)=O)=O)CCC2
InChI:   InChI=1/C17H17N3O6/c1-2-25-17(24)19-14(21)9-26-16(23)10-5-6-11-12(8-10)18-13-4-3-7-20(13)15(11)22/h5-6,8H,2-4,7,9H2,1H3,(H,19,21,24)

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Potential Energy
Epot(MMFF94)=42.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.338 g/mol  logS: -3.66363  SlogP: 1.3957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00647951  Sterimol/B1: 2.60799  Sterimol/B2: 2.88301  Sterimol/B3: 4.14496
  Sterimol/B4: 4.41568  Sterimol/L: 22.6189 
 
 Surface and Volume Properties
  Accessible surface: 619.647  Positive charged surface: 415.925  Negative charged surface: 203.723  Volume: 316.375
  Hydrophobic surface: 403.444  Hydrophilic surface: 216.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.