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ENAMINE-ZINC03603965

 MMsINC code: MMs01521950
Type: Neutral
Formula: C17H15ClN2O5
SMILES:   Clc1cc(OCC(=O)NC(=O)Nc2cc3OCCOc3cc2)ccc1
InChI:   InChI=1/C17H15ClN2O5/c18-11-2-1-3-13(8-11)25-10-16(21)20-17(22)19-12-4-5-14-15(9-12)24-7-6-23-14/h1-5,8-9H,6-7,10H2,(H2,19,20,21,22)

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Potential Energy
Epot(MMFF94)=86.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.769 g/mol  logS: -4.64411  SlogP: 2.8383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133946  Sterimol/B1: 2.95843  Sterimol/B2: 3.04597  Sterimol/B3: 3.37612
  Sterimol/B4: 5.90606  Sterimol/L: 20.8153 
 
 Surface and Volume Properties
  Accessible surface: 615.497  Positive charged surface: 362.669  Negative charged surface: 252.827  Volume: 311.25
  Hydrophobic surface: 486.338  Hydrophilic surface: 129.159
 
 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.