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CHEMBRIDGE-ZINC02907423

 MMsINC code: MMs00740482
Type: Neutral
Formula: C13H18N2O4
SMILES:   O(C(=O)C(NC(=O)C)C(O)c1cc(N)ccc1)CC
InChI:   InChI=1/C13H18N2O4/c1-3-19-13(18)11(15-8(2)16)12(17)9-5-4-6-10(14)7-9/h4-7,11-12,17H,3,14H2,1-2H3,(H,15,16)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -1.79209  SlogP: 0.4655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114403  Sterimol/B1: 3.21338  Sterimol/B2: 3.39866  Sterimol/B3: 4.44491
  Sterimol/B4: 7.7498  Sterimol/L: 14.4124 
 
 Surface and Volume Properties
  Accessible surface: 513.625  Positive charged surface: 328.064  Negative charged surface: 185.562  Volume: 254.625
  Hydrophobic surface: 328.637  Hydrophilic surface: 184.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.