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NCID-ZINC00020543

 MMsINC code: MMs02213037
Type: Neutral
Formula: C17H20N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(CCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C17H20N2O5/c20-10-14-13(21)8-15(24-14)19-9-12(16(22)18-17(19)23)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20-21H,6-8,10H2,(H,18,22,23)/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=36.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.31029  SlogP: 0.52307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324753  Sterimol/B1: 2.78092  Sterimol/B2: 3.46268  Sterimol/B3: 4.34686
  Sterimol/B4: 7.24131  Sterimol/L: 16.6652 
 
 Surface and Volume Properties
  Accessible surface: 582.273  Positive charged surface: 373.645  Negative charged surface: 208.628  Volume: 306.125
  Hydrophobic surface: 373.702  Hydrophilic surface: 208.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.