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ENAMINE-ZINC03400225

 MMsINC code: MMs01419576
Type: Neutral
Formula: C13H15NO4
SMILES:   O1CCC(OC(=O)c2cc(N(C)C)ccc2)C1=O
InChI:   InChI=1/C13H15NO4/c1-14(2)10-5-3-4-9(8-10)12(15)18-11-6-7-17-13(11)16/h3-5,8,11H,6-7H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -2.4528  SlogP: 1.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338727  Sterimol/B1: 3.36677  Sterimol/B2: 3.70913  Sterimol/B3: 4.14982
  Sterimol/B4: 4.63261  Sterimol/L: 15.2378 
 
 Surface and Volume Properties
  Accessible surface: 480.095  Positive charged surface: 339.765  Negative charged surface: 140.33  Volume: 236.625
  Hydrophobic surface: 382.206  Hydrophilic surface: 97.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.