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ENAMINE-ZINC03246602

 MMsINC code: MMs01328098
Type: Neutral
Formula: C17H21NO4
SMILES:   o1nc(C)c(COC(=O)c2ccc(OCCCC)cc2)c1C
InChI:   InChI=1/C17H21NO4/c1-4-5-10-20-15-8-6-14(7-9-15)17(19)21-11-16-12(2)18-22-13(16)3/h6-9H,4-5,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=61.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -3.90222  SlogP: 4.09374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758729  Sterimol/B1: 3.05199  Sterimol/B2: 4.59612  Sterimol/B3: 4.61261
  Sterimol/B4: 6.51542  Sterimol/L: 17.5202 
 
 Surface and Volume Properties
  Accessible surface: 604.837  Positive charged surface: 376.21  Negative charged surface: 228.627  Volume: 300.875
  Hydrophobic surface: 509.428  Hydrophilic surface: 95.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.