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ENAMINE-ZINC06881201

 MMsINC code: MMs01709406
Type: Tautomer
Formula: C14H20N2O3
SMILES:   O1CCN(CC1)CC(=O)c1[nH]c(C)c(C(=O)C)c1C
InChI:   InChI=1/C14H20N2O3/c1-9-13(11(3)17)10(2)15-14(9)12(18)8-16-4-6-19-7-5-16/h15H,4-8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -1.26143  SlogP: 1.34904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053296  Sterimol/B1: 1.969  Sterimol/B2: 3.1935  Sterimol/B3: 3.27749
  Sterimol/B4: 7.07794  Sterimol/L: 14.9375 
 
 Surface and Volume Properties
  Accessible surface: 507.144  Positive charged surface: 366.479  Negative charged surface: 140.664  Volume: 261.875
  Hydrophobic surface: 411.892  Hydrophilic surface: 95.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01709405
ENAMINE-ZINC06881201