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ENAMINE-ZINC05175756

 MMsINC code: MMs01595155
Type: Tautomer
Formula: C12H17NO3
SMILES:   OC(=O)\C=C\C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C12H17NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h4,6-7H,1-3,5,8-9H2,(H,13,14)(H,15,16)/b7-6+

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Potential Energy
Epot(MMFF94)=1.34464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -2.23212  SlogP: 1.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507648  Sterimol/B1: 3.287  Sterimol/B2: 3.52071  Sterimol/B3: 3.5626
  Sterimol/B4: 3.67891  Sterimol/L: 16.9976 
 
 Surface and Volume Properties
  Accessible surface: 476.792  Positive charged surface: 317.538  Negative charged surface: 159.254  Volume: 223.625
  Hydrophobic surface: 306.955  Hydrophilic surface: 169.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs01595154
ENAMINE-ZINC05175756