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ENAMINE-ZINC03401398

 MMsINC code: MMs01420237
Type: Tautomer
Formula: C16H25NO3
SMILES:   O(CC(O)CNC(CCC)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C16H25NO3/c1-4-5-12(2)17-10-15(19)11-20-16-8-6-14(7-9-16)13(3)18/h6-9,12,15,17,19H,4-5,10-11H2,1-3H3/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.68334  SlogP: 2.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525689  Sterimol/B1: 2.35754  Sterimol/B2: 2.40395  Sterimol/B3: 5.14911
  Sterimol/B4: 6.06162  Sterimol/L: 18.7169 
 
 Surface and Volume Properties
  Accessible surface: 584.52  Positive charged surface: 396.344  Negative charged surface: 188.176  Volume: 296.5
  Hydrophobic surface: 445.409  Hydrophilic surface: 139.111
 
 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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Parent related molecule:


MMs01420236
ENAMINE-ZINC03401398