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ENAMINE-ZINC06847513

 MMsINC code: MMs01704435
Type: Neutral
Formula: C17H20ClN3O5
SMILES:   Clc1cc(cc(OCC)c1O)C(OCC(=O)Nc1c(n(nc1C)C)C)=O
InChI:   InChI=1/C17H20ClN3O5/c1-5-25-13-7-11(6-12(18)16(13)23)17(24)26-8-14(22)19-15-9(2)20-21(4)10(15)3/h6-7,23H,5,8H2,1-4H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=98.7774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.816 g/mol  logS: -3.4698  SlogP: 2.94934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463636  Sterimol/B1: 2.59608  Sterimol/B2: 4.0544  Sterimol/B3: 4.29848
  Sterimol/B4: 7.64536  Sterimol/L: 20.0233 
 
 Surface and Volume Properties
  Accessible surface: 672.908  Positive charged surface: 428.156  Negative charged surface: 244.751  Volume: 341.875
  Hydrophobic surface: 499.561  Hydrophilic surface: 173.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.