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PUBCHEM-ZINC02863771

 MMsINC code: MMs02945768
Type: Neutral
Formula: C18H23ClN2O5
SMILES:   Clc1cc(cc(OCC)c1OCCC)C1NC(=O)NC(=C)C1C(OC)=O
InChI:   InChI=1/C18H23ClN2O5/c1-5-7-26-16-12(19)8-11(9-13(16)25-6-2)15-14(17(22)24-4)10(3)20-18(23)21-15/h8-9,14-15H,3,5-7H2,1-2,4H3,(H2,20,21,23)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.844 g/mol  logS: -3.93874  SlogP: 3.2798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114828  Sterimol/B1: 2.79316  Sterimol/B2: 3.25992  Sterimol/B3: 5.90988
  Sterimol/B4: 8.43288  Sterimol/L: 16.9112 
 
 Surface and Volume Properties
  Accessible surface: 655.857  Positive charged surface: 439.131  Negative charged surface: 216.725  Volume: 348.375
  Hydrophobic surface: 460.663  Hydrophilic surface: 195.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.