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PUBCHEM-ZINC05817461

 MMsINC code: MMs03396680
Type: Neutral
Formula: C14H20N2O4
SMILES:   O(C)c1cc(ccc1)CNC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C14H20N2O4/c1-9(2)12(13(17)18)16-14(19)15-8-10-5-4-6-11(7-10)20-3/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.1492  SlogP: 1.87  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0578352  Sterimol/B1: 1.969  Sterimol/B2: 3.19639  Sterimol/B3: 5.0532
  Sterimol/B4: 5.15699  Sterimol/L: 16.3396 
 
 Surface and Volume Properties
  Accessible surface: 538.387  Positive charged surface: 372.951  Negative charged surface: 165.436  Volume: 271.625
  Hydrophobic surface: 349.608  Hydrophilic surface: 188.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03396681
PUBCHEM-ZINC05817461